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    Chemistry

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    Also known as: Agro 100, Agro-100, Unii-z03k553649, As1411, As 1411, As-1411
    Molecular Formula
    C260H322N103O163P25
    Molecular Weight
    8272  g/mol
    InChI Key
    DFYPFJSPLUVPFJ-QJEDTDQSSA-N
    AS1411
    1 2D Structure

    AS1411

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
    2.1.2 InChI
    InChI=1S/C260H322N103O163P25/c1-88-36-338(252(392)329-209(88)366)150-12-99(126(479-150)48-455-540(427,428)515-111-24-163(352-76-283-180-197(352)300-240(266)317-223(180)380)496-143(111)65-470-546(439,440)521-118-31-170(359-83-290-187-204(359)307-247(273)324-230(187)387)492-139(118)61-466-534(415,416)508-104-17-155(343-41-93(6)214(371)334-257(343)397)483-130(104)52-459-544(435,436)519-115-28-167(356-80-287-184-201(356)304-244(270)321-227(184)384)500-147(115)69-474-550(447,448)525-121-34-173(362-86-293-190-207(362)310-250(276)327-233(190)390)494-141(121)63-468-536(419,420)510-106-19-157(345-43-95(8)216(373)336-259(345)399)484-131(106)53-458-542(431,432)517-113-26-165(354-78-285-182-199(354)302-242(268)319-225(182)382)498-145(113)67-472-548(443,444)522-117-30-169(358-82-289-186-203(358)306-246(272)323-229(186)386)490-137(117)59-464-532(411,412)506-102-15-153(341-39-91(4)212(369)332-255(341)395)480-127(102)49-454-538(423,424)513-109-22-161(350-74-281-178-195(350)298-238(264)315-221(178)378)487-134(109)56-452-528(403,404)502-98-11-159(476-123(98)45-364)348-72-279-176-193(348)296-236(262)313-219(176)376)503-529(405,406)453-47-125-100(13-151(478-125)339-37-89(2)210(367)330-253(339)393)504-531(409,410)463-58-136-110(23-162(489-136)351-75-282-179-196(351)299-239(265)316-222(179)379)514-539(425,426)456-51-129-103(16-154(482-129)342-40-92(5)213(370)333-256(342)396)507-533(413,414)465-60-138-119(32-171(491-138)360-84-291-188-205(360)308-248(274)325-231(188)388)523-549(445,446)473-68-146-114(27-166(499-146)355-79-286-183-200(355)303-243(269)320-226(183)383)518-543(433,434)460-55-133-107(20-158(486-133)346-44-96(9)217(374)337-260(346)400)511-537(421,422)469-64-142-122(35-174(495-142)363-87-294-191-208(363)311-251(277)328-234(191)391)526-551(449,450)475-70-148-116(29-168(501-148)357-81-288-185-202(357)305-245(271)322-228(185)385)520-545(437,438)461-54-132-105(18-156(485-132)344-42-94(7)215(372)335-258(344)398)509-535(417,418)467-62-140-120(33-172(493-140)361-85-292-189-206(361)309-249(275)326-232(189)389)524-547(441,442)471-66-144-112(25-164(497-144)353-77-284-181-198(353)301-241(267)318-224(181)381)516-541(429,430)457-50-128-101(14-152(481-128)340-38-90(3)211(368)331-254(340)394)505-530(407,408)462-57-135-108(21-160(488-135)349-73-280-177-194(349)297-237(263)314-220(177)377)512-527(401,402)451-46-124-97(365)10-149(477-124)347-71-278-175-192(347)295-235(261)312-218(175)375/h36-44,71-87,97-174,364-365H,10-35,45-70H2,1-9H3,(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H,435,436)(H,437,438)(H,439,440)(H,441,442)(H,443,444)(H,445,446)(H,447,448)(H,449,450)(H,329,366,392)(H,330,367,393)(H,331,368,394)(H,332,369,395)(H,333,370,396)(H,334,371,397)(H,335,372,398)(H,336,373,399)(H,337,374,400)(H3,261,295,312,375)(H3,262,296,313,376)(H3,263,297,314,377)(H3,264,298,315,378)(H3,265,299,316,379)(H3,266,300,317,380)(H3,267,301,318,381)(H3,268,302,319,382)(H3,269,303,320,383)(H3,270,304,321,384)(H3,271,305,322,385)(H3,272,306,323,386)(H3,273,307,324,387)(H3,274,308,325,388)(H3,275,309,326,389)(H3,276,310,327,390)(H3,277,311,328,391)/t97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123?,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159?,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+/m0/s1
    2.1.3 InChI Key
    DFYPFJSPLUVPFJ-QJEDTDQSSA-N
    2.1.4 Canonical SMILES
    CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
    2.1.5 Isomeric SMILES
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Agro 100

    2. Agro-100

    3. Agro100

    4. As 1411

    5. As-1411

    6. As1411

    2.2.2 Depositor-Supplied Synonyms

    1. Agro 100

    2. Agro-100

    3. Unii-z03k553649

    4. As1411

    5. As 1411

    6. As-1411

    7. Z03k553649

    8. 301636-59-9

    2.3 Create Date
    2016-08-28
    3 Chemical and Physical Properties
    Molecular Weight 8272 g/mol
    Molecular Formula C260H322N103O163P25
    XLogP3-55.3
    Hydrogen Bond Donor Count70
    Hydrogen Bond Acceptor Count197
    Rotatable Bond Count152
    Exact Mass8270.3581253 g/mol
    Monoisotopic Mass8268.3514156 g/mol
    Topological Polar Surface Area3570 Ų
    Heavy Atom Count551
    Formal Charge0
    Complexity26400
    Isotope Atom Count0
    Defined Atom Stereocenter Count75
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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