Please Wait
Applying Filters...
Menu
Xls
2D Structure
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

2D Structure

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 Weight 824.0 g/mol
Molecular Formula C52H49N5O5
XLogP39.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass823.37336968 g/mol
Monoisotopic Mass823.37336968 g/mol
Topological Polar Surface Area113 Ų
Heavy Atom Count62
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1