[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride

C13H19ClN6O3 — CID 10641091

IUPAC[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
SMILESO[NH2+][C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C13H18N6O3.ClH/c20-10-7(18-22)3-8(11(10)21)19-5-16-9-12(17-6-1-2-6)14-4-15-13(9)19;/h4-8,10-11,18,20-22H,1-3H2,(H,14,15,17);1H/t7-,8+,10+,11-;/m0./s1
InChIKeyCKAFCNVBTVMTDJ-MBODOHECSA-N
MW342.79 g/mol
LogP-4.61
Rot. Bonds4

About [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride

[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride (PubChem CID 10641091) has the molecular formula C13H19ClN6O3 and a molecular weight of 342.79 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
PubChem CID10641091
Molecular FormulaC13H19ClN6O3
Molecular Weight342.79 g/mol
Exact Mass342.12
IUPAC Name[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
SMILESO[NH2+][C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C13H18N6O3.ClH/c20-10-7(18-22)3-8(11(10)21)19-5-16-9-12(17-6-1-2-6)14-4-15-13(9)19;/h4-8,10-11,18,20-22H,1-3H2,(H,14,15,17);1H/t7-,8+,10+,11-;/m0./s1
InChIKeyCKAFCNVBTVMTDJ-MBODOHECSA-N
XLogP-4.61
TPSA132.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 5-4.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
9-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylpurin-6-amine
CID 57327810
(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol
CID 11439376
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride?
The IUPAC name of [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride (CID 10641091) is [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride.
What is the SMILES notation for [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride?
The canonical SMILES for [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride is O[NH2+][C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride?
The InChIKey is CKAFCNVBTVMTDJ-MBODOHECSA-N. The full InChI is InChI=1S/C13H18N6O3.ClH/c20-10-7(18-22)3-8(11(10)21)19-5-16-9-12(17-6-1-2-6)14-4-15-13(9)19;/h4-8,10-11,18,20-22H,1-3H2,(H,14,15,17);1H/t7-,8+,10+,11-;/m0./s1.
What are the key properties of [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride?
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride has a molecular weight of 342.79 g/mol, XLogP of -4.61, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride is sourced from PubChem (CID 10641091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).