(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride

C12H16ClN5O3 — CID 135501642

IUPAC(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride
SMILESCO[C@H]1C=C(C[n+]2c[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C12H15N5O3.ClH/c1-20-7-2-6(9(18)10(7)19)3-17-5-16-8-11(13)14-4-15-12(8)17;/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15);1H/t7-,9-,10+;/m0./s1
InChIKeyJVAHVTKQYCENJV-AVZUWDKFSA-N
MW313.75 g/mol
LogP-4.49
Rot. Bonds3

About (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride

(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride (PubChem CID 135501642) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride.

Molecular Properties

Compound Name(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride
PubChem CID135501642
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride
SMILESCO[C@H]1C=C(C[n+]2c[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C12H15N5O3.ClH/c1-20-7-2-6(9(18)10(7)19)3-17-5-16-8-11(13)14-4-15-12(8)17;/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15);1H/t7-,9-,10+;/m0./s1
InChIKeyJVAHVTKQYCENJV-AVZUWDKFSA-N
XLogP-4.49
TPSA121.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 5-4.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride 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

2-(6-amino-7H-purin-9-ium-9-yl)-N-hydroxyacetamide
CID 135442244
(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol
CID 10925049
[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate
CID 5232176
3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
CID 135502812
[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 5232275
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate
CID 101417742
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 122231973
(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811
methanol;7H-purin-6-amine
CID 67194832
N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
CID 163587221
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-ethylpyrrolidine-3,4-diol
CID 21044337
3-(fluoromethyl)-7H-purin-3-ium-6-amine
CID 90923326

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride?
The IUPAC name of (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride (CID 135501642) is (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride.
What is the SMILES notation for (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride?
The canonical SMILES for (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride is CO[C@H]1C=C(C[n+]2c[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride?
The InChIKey is JVAHVTKQYCENJV-AVZUWDKFSA-N. The full InChI is InChI=1S/C12H15N5O3.ClH/c1-20-7-2-6(9(18)10(7)19)3-17-5-16-8-11(13)14-4-15-12(8)17;/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15);1H/t7-,9-,10+;/m0./s1.
What are the key properties of (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride?
(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride has a molecular weight of 313.75 g/mol, XLogP of -4.49, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride is sourced from PubChem (CID 135501642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).