9-(2,3-dihydroxypropyl)-3H-purine-6-thione

C8H10N4O2S — CID 15957683

IUPAC9-(2,3-dihydroxypropyl)-3H-purine-6-thione
SMILESOCC(O)Cn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H10N4O2S/c13-2-5(14)1-12-4-11-6-7(12)9-3-10-8(6)15/h3-5,13-14H,1-2H2,(H,9,10,15)
InChIKeyHEUWTPNMBAYIJW-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.16
Rot. Bonds3

About 9-(2,3-dihydroxypropyl)-3H-purine-6-thione

9-(2,3-dihydroxypropyl)-3H-purine-6-thione (PubChem CID 15957683) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 9-(2,3-dihydroxypropyl)-3H-purine-6-thione.

Molecular Properties

Compound Name9-(2,3-dihydroxypropyl)-3H-purine-6-thione
PubChem CID15957683
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name9-(2,3-dihydroxypropyl)-3H-purine-6-thione
SMILESOCC(O)Cn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H10N4O2S/c13-2-5(14)1-12-4-11-6-7(12)9-3-10-8(6)15/h3-5,13-14H,1-2H2,(H,9,10,15)
InChIKeyHEUWTPNMBAYIJW-UHFFFAOYSA-N
XLogP-0.16
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.16
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-(2,3-dihydroxypropyl)-3H-purine-6-thione?
The IUPAC name of 9-(2,3-dihydroxypropyl)-3H-purine-6-thione (CID 15957683) is 9-(2,3-dihydroxypropyl)-3H-purine-6-thione.
What is the SMILES notation for 9-(2,3-dihydroxypropyl)-3H-purine-6-thione?
The canonical SMILES for 9-(2,3-dihydroxypropyl)-3H-purine-6-thione is OCC(O)Cn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-(2,3-dihydroxypropyl)-3H-purine-6-thione?
The InChIKey is HEUWTPNMBAYIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c13-2-5(14)1-12-4-11-6-7(12)9-3-10-8(6)15/h3-5,13-14H,1-2H2,(H,9,10,15).
What are the key properties of 9-(2,3-dihydroxypropyl)-3H-purine-6-thione?
9-(2,3-dihydroxypropyl)-3H-purine-6-thione has a molecular weight of 226.26 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydroxypropyl)-3H-purine-6-thione is sourced from PubChem (CID 15957683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).