(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C23H28ClN5O5 — CID 22791276

IUPAC(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(Cl)cc1CN(c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCC1
InChIInChI=1S/C23H28ClN5O5/c1-33-16-7-6-14(24)8-13(16)9-28(15-4-2-3-5-15)21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(10-30)34-23/h6-8,11-12,15,17,19-20,23,30-32H,2-5,9-10H2,1H3/t17-,19-,20-,23-/m1/s1
InChIKeyUNYNSEPKFOUPMW-ZDXOVATRSA-N
MW489.96 g/mol
LogP2.05
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 22791276) has the molecular formula C23H28ClN5O5 and a molecular weight of 489.96 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID22791276
Molecular FormulaC23H28ClN5O5
Molecular Weight489.96 g/mol
Exact Mass489.18
IUPAC Name(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(Cl)cc1CN(c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCC1
InChIInChI=1S/C23H28ClN5O5/c1-33-16-7-6-14(24)8-13(16)9-28(15-4-2-3-5-15)21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(10-30)34-23/h6-8,11-12,15,17,19-20,23,30-32H,2-5,9-10H2,1H3/t17-,19-,20-,23-/m1/s1
InChIKeyUNYNSEPKFOUPMW-ZDXOVATRSA-N
XLogP2.05
TPSA125.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)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,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3009578

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 22791276) is (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(Cl)cc1CN(c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCC1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UNYNSEPKFOUPMW-ZDXOVATRSA-N. The full InChI is InChI=1S/C23H28ClN5O5/c1-33-16-7-6-14(24)8-13(16)9-28(15-4-2-3-5-15)21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(10-30)34-23/h6-8,11-12,15,17,19-20,23,30-32H,2-5,9-10H2,1H3/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 489.96 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22791276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).