9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one

C9H10N4O3S — CID 141313281

IUPAC9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10N4O3S/c14-9-12-7-3-10-5-11-8(7)13(9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,12,14)
InChIKeyISRGRRXJJMQSCP-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.52
Rot. Bonds1

About 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one

9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one (PubChem CID 141313281) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one
PubChem CID141313281
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10N4O3S/c14-9-12-7-3-10-5-11-8(7)13(9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,12,14)
InChIKeyISRGRRXJJMQSCP-UHFFFAOYSA-N
XLogP-0.52
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one?
The IUPAC name of 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one (CID 141313281) is 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one.
What is the SMILES notation for 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one?
The canonical SMILES for 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one is O=c1[nH]c2cncnc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one?
The InChIKey is ISRGRRXJJMQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c14-9-12-7-3-10-5-11-8(7)13(9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,12,14).
What are the key properties of 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one?
9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one has a molecular weight of 254.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one is sourced from PubChem (CID 141313281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).