3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride

C15H24Cl2N6O3 — CID 70340122

IUPAC3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
SMILESCl.Cl.OCC1CC(n2cnc3c(N[C@H]4CCNC4)ncnc32)C(O)C1O
InChIInChI=1S/C15H22N6O3.2ClH/c22-5-8-3-10(13(24)12(8)23)21-7-19-11-14(17-6-18-15(11)21)20-9-1-2-16-4-9;;/h6-10,12-13,16,22-24H,1-5H2,(H,17,18,20);2*1H/t8?,9-,10?,12?,13?;;/m0../s1
InChIKeyAIIIVCMMYYPULM-KRDOHMPJSA-N
MW407.30 g/mol
LogP-0.28
Rot. Bonds4

About 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride

3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride (PubChem CID 70340122) has the molecular formula C15H24Cl2N6O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
PubChem CID70340122
Molecular FormulaC15H24Cl2N6O3
Molecular Weight407.30 g/mol
Exact Mass406.13
IUPAC Name3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
SMILESCl.Cl.OCC1CC(n2cnc3c(N[C@H]4CCNC4)ncnc32)C(O)C1O
InChIInChI=1S/C15H22N6O3.2ClH/c22-5-8-3-10(13(24)12(8)23)21-7-19-11-14(17-6-18-15(11)21)20-9-1-2-16-4-9;;/h6-10,12-13,16,22-24H,1-5H2,(H,17,18,20);2*1H/t8?,9-,10?,12?,13?;;/m0../s1
InChIKeyAIIIVCMMYYPULM-KRDOHMPJSA-N
XLogP-0.28
TPSA128.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride 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

(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
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol
CID 143641677
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10298311
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(1R,2S,3R,5R)-3-[2-amino-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10924939
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
[(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
9-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylpurin-6-amine
CID 57327810

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
The IUPAC name of 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride (CID 70340122) is 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
The canonical SMILES for 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride is Cl.Cl.OCC1CC(n2cnc3c(N[C@H]4CCNC4)ncnc32)C(O)C1O.
What is the InChIKey of 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
The InChIKey is AIIIVCMMYYPULM-KRDOHMPJSA-N. The full InChI is InChI=1S/C15H22N6O3.2ClH/c22-5-8-3-10(13(24)12(8)23)21-7-19-11-14(17-6-18-15(11)21)20-9-1-2-16-4-9;;/h6-10,12-13,16,22-24H,1-5H2,(H,17,18,20);2*1H/t8?,9-,10?,12?,13?;;/m0../s1.
What are the key properties of 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride has a molecular weight of 407.30 g/mol, XLogP of -0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride is sourced from PubChem (CID 70340122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).