9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride

C8H11ClN4O2S — CID 3054007

IUPAC9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride
SMILESCl.OCC(CO)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H10N4O2S.ClH/c13-1-5(2-14)12-4-11-6-7(12)9-3-10-8(6)15;/h3-5,13-14H,1-2H2,(H,9,10,15);1H
InChIKeyYCNJCXRHOINSIV-UHFFFAOYSA-N
MW262.72 g/mol
LogP0.44
Rot. Bonds3

About 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride

9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride (PubChem CID 3054007) has the molecular formula C8H11ClN4O2S and a molecular weight of 262.72 g/mol. Its IUPAC name is 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride.

Molecular Properties

Compound Name9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride
PubChem CID3054007
Molecular FormulaC8H11ClN4O2S
Molecular Weight262.72 g/mol
Exact Mass262.03
IUPAC Name9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride
SMILESCl.OCC(CO)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H10N4O2S.ClH/c13-1-5(2-14)12-4-11-6-7(12)9-3-10-8(6)15;/h3-5,13-14H,1-2H2,(H,9,10,15);1H
InChIKeyYCNJCXRHOINSIV-UHFFFAOYSA-N
XLogP0.44
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride 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

1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
3-(6-mercapto-9H-purin-9-yl)propanoic acid
CID 3246295
2-[(2-Amino-6-sulfanyl-purin-9-yl)methoxy]propane-1,3-diol
CID 3010097
2-(6-sulfanylidene-3H-purin-9-yl)acetic acid
CID 3737309
1,4-Butanediol, 2-(6-mercapto-9-purinyl)-, hydrochloride
CID 3054006
2H-Purine-2-thione, 1,7-dihydro-6-((2-hydroxyethyl)amino)-7-methyl-
CID 3064497
9-[2-(Phosphonomethoxy)ethyl]-6-mercaptopurine
CID 3001861
Phosphonic acid, ((2-(2-amino-1,6-dihydro-6-thioxo-9H-purin-9-yl)ethoxy)methyl)-
CID 3001862
2-Amino-6-mercapto-7-[2-(phosphonomethoxy)ethyl]purine
CID 3001863
2-fluoro-9-(2-hydroxypropyl)-1H-purine-6-thione
CID 3011683
2-fluoro-9-(2-hydroxyethoxymethyl)-1H-purine-6-thione
CID 3011684
(RS)-9-(2,3-Dihydroxypropyl)-6-mercaptopurine
CID 15957683

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride?
The IUPAC name of 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride (CID 3054007) is 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride.
What is the SMILES notation for 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride?
The canonical SMILES for 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride is Cl.OCC(CO)n1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride?
The InChIKey is YCNJCXRHOINSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S.ClH/c13-1-5(2-14)12-4-11-6-7(12)9-3-10-8(6)15;/h3-5,13-14H,1-2H2,(H,9,10,15);1H.
What are the key properties of 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride?
9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride has a molecular weight of 262.72 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione;hydrochloride is sourced from PubChem (CID 3054007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).