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

C24H27N7O3 — CID 10298311

IUPAC(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESOC[C@H]1CC(n2cnc3c(N[C@H]4CCN(c5cnc6ccccc6c5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H27N7O3/c32-11-15-8-19(22(34)21(15)33)31-13-28-20-23(26-12-27-24(20)31)29-16-5-6-30(10-16)17-7-14-3-1-2-4-18(14)25-9-17/h1-4,7,9,12-13,15-16,19,21-22,32-34H,5-6,8,10-11H2,(H,26,27,29)/t15-,16+,19?,21-,22+/m1/s1
InChIKeyWCJGAOSDNXPPKP-ZZOHDENHSA-N
MW461.53 g/mol
LogP1.34
Rot. Bonds5

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

(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 10298311) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
PubChem CID10298311
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
SMILESOC[C@H]1CC(n2cnc3c(N[C@H]4CCN(c5cnc6ccccc6c5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H27N7O3/c32-11-15-8-19(22(34)21(15)33)31-13-28-20-23(26-12-27-24(20)31)29-16-5-6-30(10-16)17-7-14-3-1-2-4-18(14)25-9-17/h1-4,7,9,12-13,15-16,19,21-22,32-34H,5-6,8,10-11H2,(H,26,27,29)/t15-,16+,19?,21-,22+/m1/s1
InChIKeyWCJGAOSDNXPPKP-ZZOHDENHSA-N
XLogP1.34
TPSA132.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
(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
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 142665020
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
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
(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,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 10906314
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol (CID 10298311) is (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-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-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is OC[C@H]1CC(n2cnc3c(N[C@H]4CCN(c5cnc6ccccc6c5)C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is WCJGAOSDNXPPKP-ZZOHDENHSA-N. The full InChI is InChI=1S/C24H27N7O3/c32-11-15-8-19(22(34)21(15)33)31-13-28-20-23(26-12-27-24(20)31)29-16-5-6-30(10-16)17-7-14-3-1-2-4-18(14)25-9-17/h1-4,7,9,12-13,15-16,19,21-22,32-34H,5-6,8,10-11H2,(H,26,27,29)/t15-,16+,19?,21-,22+/m1/s1.
What are the key properties of (1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol?
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 461.53 g/mol, XLogP of 1.34, 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-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 10298311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).