(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H22ClN5O4 — CID 167163196

IUPAC(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC1(Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCC1
InChIInChI=1S/C16H22ClN5O4/c1-16(4-2-3-5-16)21-12-8-6-18-22(13(8)20-15(17)19-12)14-11(25)10(24)9(7-23)26-14/h6,9-11,14,23-25H,2-5,7H2,1H3,(H,19,20,21)/t9-,10-,11-,14-/m1/s1
InChIKeyMSNURSCSSBVHLA-ZHSDAYTOSA-N
MW383.84 g/mol
LogP0.84
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 167163196) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID167163196
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Name(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC1(Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCC1
InChIInChI=1S/C16H22ClN5O4/c1-16(4-2-3-5-16)21-12-8-6-18-22(13(8)20-15(17)19-12)14-11(25)10(24)9(7-23)26-14/h6,9-11,14,23-25H,2-5,7H2,1H3,(H,19,20,21)/t9-,10-,11-,14-/m1/s1
InChIKeyMSNURSCSSBVHLA-ZHSDAYTOSA-N
XLogP0.84
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 171158878
(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166124046
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135415643
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
CID 153359220
(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 161397858
(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-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 167163280
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 135856005
(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170719092
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146472884

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 167163196) is (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC1(Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCC1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MSNURSCSSBVHLA-ZHSDAYTOSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-16(4-2-3-5-16)21-12-8-6-18-22(13(8)20-15(17)19-12)14-11(25)10(24)9(7-23)26-14/h6,9-11,14,23-25H,2-5,7H2,1H3,(H,19,20,21)/t9-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 383.84 g/mol, XLogP of 0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 167163196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).