9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione

C9H12N4O2S — CID 3033245

IUPAC9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione
SMILESOCCC(CO)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C9H12N4O2S/c14-2-1-6(3-15)13-5-12-7-8(13)10-4-11-9(7)16/h4-6,14-15H,1-3H2,(H,10,11,16)
InChIKeyDHBMOBOGBNQPNB-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.40
Rot. Bonds4

About 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione

9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione (PubChem CID 3033245) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione.

Molecular Properties

Compound Name9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione
PubChem CID3033245
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione
SMILESOCCC(CO)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C9H12N4O2S/c14-2-1-6(3-15)13-5-12-7-8(13)10-4-11-9(7)16/h4-6,14-15H,1-3H2,(H,10,11,16)
InChIKeyDHBMOBOGBNQPNB-UHFFFAOYSA-N
XLogP0.40
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.40
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-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione?
The IUPAC name of 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione (CID 3033245) is 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione.
What is the SMILES notation for 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione?
The canonical SMILES for 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione is OCCC(CO)n1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione?
The InChIKey is DHBMOBOGBNQPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c14-2-1-6(3-15)13-5-12-7-8(13)10-4-11-9(7)16/h4-6,14-15H,1-3H2,(H,10,11,16).
What are the key properties of 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione?
9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione has a molecular weight of 240.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione is sourced from PubChem (CID 3033245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).