CAS 142217-78-5

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Also known as: 142217-78-5, 1263274-06-1, (2r,3s,5s)-3-(benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9h-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol, (2r,3s,5s)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol, (2r,3s,5s)-3-(benzyloxy)-5-(6-(benzyloxy)-2-(((4-methoxyphenyl)diphenylmethyl)amino)-9h-purin-9-yl)-, Amy30767

Molecular Formula

C₅₂H₄₉N₅O₅

Molecular Weight

824.0 g/mol

InChI Key

ZLWZEFPIJWNPCO-WCYZHHTASA-N

1 2D Structure

CAS 142217-78-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,5S)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

2.1.2 InChI

InChI=1S/C52H49N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46,48,58H,31-35H2,1H3,(H,54,55,56)/t44-,45-,46-,48?/m0/s1

2.1.3 InChI Key

ZLWZEFPIJWNPCO-WCYZHHTASA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5C7CC(C(C7O)COCC8=CC=CC=C8)OCC9=CC=CC=C9

2.1.5 Isomeric SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5[C@H]7C[C@@H]([C@@H](C7O)COCC8=CC=CC=C8)OCC9=CC=CC=C9

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 142217-78-5

2. 1263274-06-1

3. (2r,3s,5s)-3-(benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9h-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol

4. (2r,3s,5s)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

5. (2r,3s,5s)-3-(benzyloxy)-5-(6-(benzyloxy)-2-(((4-methoxyphenyl)diphenylmethyl)amino)-9h-purin-9-yl)-

6. Amy30767

7. Akos015839300

8. Akos015896675

9. Ac-5920

10. 217b785

2.3 Create Date

2010-10-11

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₄₉N₅O₅
Molecular Weight	824.0 g/mol
XLogP3	9.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	17
Exact Mass	823.37336968 g/mol
Monoisotopic Mass	823.37336968 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1270
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1