(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol

C27H31N5O6 — CID 18661195

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol
SMILESCOc1cc(OC)cc(C(COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c2ccccc2C)c1
InChIInChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(35-2)10-18(9-16)36-3)11-37-12-21-23(33)24(34)27(38-21)32-14-31-22-25(28)29-13-30-26(22)32/h4-10,13-14,20-21,23-24,27,33-34H,11-12H2,1-3H3,(H2,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
InChIKeyHRUIOWQZFPWTIU-FOYDDCNASA-N
MW521.57 g/mol
LogP2.20
Rot. Bonds9

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol (PubChem CID 18661195) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol
PubChem CID18661195
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol
SMILESCOc1cc(OC)cc(C(COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c2ccccc2C)c1
InChIInChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(35-2)10-18(9-16)36-3)11-37-12-21-23(33)24(34)27(38-21)32-14-31-22-25(28)29-13-30-26(22)32/h4-10,13-14,20-21,23-24,27,33-34H,11-12H2,1-3H3,(H2,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
InChIKeyHRUIOWQZFPWTIU-FOYDDCNASA-N
XLogP2.20
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-diphenylethoxymethyl)-4-methoxyoxolan-3-ol
CID 18642999
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869261
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
CID 70869416
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol (CID 18661195) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol is COc1cc(OC)cc(C(COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c2ccccc2C)c1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol?
The InChIKey is HRUIOWQZFPWTIU-FOYDDCNASA-N. The full InChI is InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(35-2)10-18(9-16)36-3)11-37-12-21-23(33)24(34)27(38-21)32-14-31-22-25(28)29-13-30-26(22)32/h4-10,13-14,20-21,23-24,27,33-34H,11-12H2,1-3H3,(H2,28,29,30)/t20?,21-,23-,24-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol has a molecular weight of 521.57 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol is sourced from PubChem (CID 18661195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).