9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

C10H12N4O3S — CID 4262396

IUPAC9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESOCC1OC(n2cnc3c(=S)nc[nH]c32)CC1O
InChIInChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)
InChIKeyWACLJMMBCDNRJE-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.13
Rot. Bonds2

About 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 4262396) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
PubChem CID4262396
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESOCC1OC(n2cnc3c(=S)nc[nH]c32)CC1O
InChIInChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)
InChIKeyWACLJMMBCDNRJE-UHFFFAOYSA-N
XLogP0.13
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 4262396) is 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is OCC1OC(n2cnc3c(=S)nc[nH]c32)CC1O.
What is the InChIKey of 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is WACLJMMBCDNRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18).
What are the key properties of 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 268.30 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 4262396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).