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'}

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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).