(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C23H28ClN5O5 — CID 88893459

IUPAC(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccccc1COC1CCC[C@@H]1Nc1nc(Cl)nc2c1ncn2C1OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H28ClN5O5/c1-12-5-2-3-6-13(12)10-33-15-8-4-7-14(15)26-20-17-21(28-23(24)27-20)29(11-25-17)22-19(32)18(31)16(9-30)34-22/h2-3,5-6,11,14-16,18-19,22,30-32H,4,7-10H2,1H3,(H,26,27,28)/t14-,15?,16?,18+,19+,22?/m0/s1
InChIKeyVGWMKOPSOPEXBA-FESSJLOOSA-N
MW489.96 g/mol
LogP1.95
Rot. Bonds7

About (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 88893459) has the molecular formula C23H28ClN5O5 and a molecular weight of 489.96 g/mol. Its IUPAC name is (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID88893459
Molecular FormulaC23H28ClN5O5
Molecular Weight489.96 g/mol
Exact Mass489.18
IUPAC Name(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccccc1COC1CCC[C@@H]1Nc1nc(Cl)nc2c1ncn2C1OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H28ClN5O5/c1-12-5-2-3-6-13(12)10-33-15-8-4-7-14(15)26-20-17-21(28-23(24)27-20)29(11-25-17)22-19(32)18(31)16(9-30)34-22/h2-3,5-6,11,14-16,18-19,22,30-32H,4,7-10H2,1H3,(H,26,27,28)/t14-,15?,16?,18+,19+,22?/m0/s1
InChIKeyVGWMKOPSOPEXBA-FESSJLOOSA-N
XLogP1.95
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]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,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 53468049
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
(2R,3R,4S,5R)-2-[6-[[(2R)-2-[(4-fluorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58455965
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57152125
(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57075638
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate
CID 10625245
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 88893459) is (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccccc1COC1CCC[C@@H]1Nc1nc(Cl)nc2c1ncn2C1OC(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VGWMKOPSOPEXBA-FESSJLOOSA-N. The full InChI is InChI=1S/C23H28ClN5O5/c1-12-5-2-3-6-13(12)10-33-15-8-4-7-14(15)26-20-17-21(28-23(24)27-20)29(11-25-17)22-19(32)18(31)16(9-30)34-22/h2-3,5-6,11,14-16,18-19,22,30-32H,4,7-10H2,1H3,(H,26,27,28)/t14-,15?,16?,18+,19+,22?/m0/s1.
What are the key properties of (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 489.96 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 88893459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).