(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol

C20H25N7O3 — CID 10179829

IUPAC(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESOC[C@H]1CC(n2cnc3c(N[C@H]4CCN(c5ccccn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N7O3/c28-9-12-7-14(18(30)17(12)29)27-11-24-16-19(22-10-23-20(16)27)25-13-4-6-26(8-13)15-3-1-2-5-21-15/h1-3,5,10-14,17-18,28-30H,4,6-9H2,(H,22,23,25)/t12-,13+,14?,17-,18+/m1/s1
InChIKeyCUBTWLOKJOIFBT-IFBDFYPHSA-N
MW411.47 g/mol
LogP0.19
Rot. Bonds5

About (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol

(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 10179829) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
PubChem CID10179829
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESOC[C@H]1CC(n2cnc3c(N[C@H]4CCN(c5ccccn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N7O3/c28-9-12-7-14(18(30)17(12)29)27-11-24-16-19(22-10-23-20(16)27)25-13-4-6-26(8-13)15-3-1-2-5-21-15/h1-3,5,10-14,17-18,28-30H,4,6-9H2,(H,22,23,25)/t12-,13+,14?,17-,18+/m1/s1
InChIKeyCUBTWLOKJOIFBT-IFBDFYPHSA-N
XLogP0.19
TPSA132.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-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

(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10298311
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 70341720
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725646
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725647
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46888744
4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 142665020

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (CID 10179829) is (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is OC[C@H]1CC(n2cnc3c(N[C@H]4CCN(c5ccccn5)C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is CUBTWLOKJOIFBT-IFBDFYPHSA-N. The full InChI is InChI=1S/C20H25N7O3/c28-9-12-7-14(18(30)17(12)29)27-11-24-16-19(22-10-23-20(16)27)25-13-4-6-26(8-13)15-3-1-2-5-21-15/h1-3,5,10-14,17-18,28-30H,4,6-9H2,(H,22,23,25)/t12-,13+,14?,17-,18+/m1/s1.
What are the key properties of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 411.47 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 10179829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).