2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one

C15H16N6O3S — CID 71061332

IUPAC2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCS(=O)CC3)c2n1
InChIInChI=1S/C15H16N6O3S/c22-13-10(2-1-5-16-13)18-14-17-8-11-12(20-14)21(15(23)19-11)9-3-6-25(24)7-4-9/h1-2,5,8-9H,3-4,6-7H2,(H,16,22)(H,19,23)(H,17,18,20)
InChIKeyLSTTYYLAENTNRT-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.64
Rot. Bonds3

About 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one

2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one (PubChem CID 71061332) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one
PubChem CID71061332
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCS(=O)CC3)c2n1
InChIInChI=1S/C15H16N6O3S/c22-13-10(2-1-5-16-13)18-14-17-8-11-12(20-14)21(15(23)19-11)9-3-6-25(24)7-4-9/h1-2,5,8-9H,3-4,6-7H2,(H,16,22)(H,19,23)(H,17,18,20)
InChIKeyLSTTYYLAENTNRT-UHFFFAOYSA-N
XLogP0.64
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one?
The IUPAC name of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one (CID 71061332) is 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one is O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCS(=O)CC3)c2n1.
What is the InChIKey of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one?
The InChIKey is LSTTYYLAENTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3S/c22-13-10(2-1-5-16-13)18-14-17-8-11-12(20-14)21(15(23)19-11)9-3-6-25(24)7-4-9/h1-2,5,8-9H,3-4,6-7H2,(H,16,22)(H,19,23)(H,17,18,20).
What are the key properties of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one?
2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one has a molecular weight of 360.40 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one is sourced from PubChem (CID 71061332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).