2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol

C10H12N4O3S — CID 155807913

IUPAC2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol
SMILESOCC1SC(n2cnc3cncnc32)C(O)C1O
InChIInChI=1S/C10H12N4O3S/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2
InChIKeyXSAOZILFHTWMEC-UHFFFAOYSA-N
MW268.30 g/mol
LogP-0.85
Rot. Bonds2

About 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol

2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol (PubChem CID 155807913) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol
PubChem CID155807913
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol
SMILESOCC1SC(n2cnc3cncnc32)C(O)C1O
InChIInChI=1S/C10H12N4O3S/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2
InChIKeyXSAOZILFHTWMEC-UHFFFAOYSA-N
XLogP-0.85
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol (CID 155807913) is 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol is OCC1SC(n2cnc3cncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol?
The InChIKey is XSAOZILFHTWMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2.
What are the key properties of 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol?
2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol has a molecular weight of 268.30 g/mol, XLogP of -0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol is sourced from PubChem (CID 155807913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).