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

C9H13ClN4O2S — CID 3054006

IUPAC9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride
SMILESCl.OCCC(CO)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C9H12N4O2S.ClH/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);1H
InChIKeyUEAKBWYPXWVVPQ-UHFFFAOYSA-N
MW276.75 g/mol
LogP0.83
Rot. Bonds4

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

9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride (PubChem CID 3054006) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride.

Molecular Properties

Compound Name9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride
PubChem CID3054006
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride
SMILESCl.OCCC(CO)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C9H12N4O2S.ClH/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);1H
InChIKeyUEAKBWYPXWVVPQ-UHFFFAOYSA-N
XLogP0.83
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 50.83
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;hydrochloride?
The IUPAC name of 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride (CID 3054006) is 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride.
What is the SMILES notation for 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride?
The canonical SMILES for 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride is Cl.OCCC(CO)n1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride?
The InChIKey is UEAKBWYPXWVVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S.ClH/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);1H.
What are the key properties of 9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride?
9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione;hydrochloride has a molecular weight of 276.75 g/mol, XLogP of 0.83, 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;hydrochloride is sourced from PubChem (CID 3054006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).