2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C10H13N3O3S — CID 136900805

IUPAC2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESNC1(c2nc3c(c(=O)[nH]2)CS(=O)(=O)CC3)CC1
InChIInChI=1S/C10H13N3O3S/c11-10(2-3-10)9-12-7-1-4-17(15,16)5-6(7)8(14)13-9/h1-5,11H2,(H,12,13,14)
InChIKeySABHFYPTYWFZMW-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.81
Rot. Bonds1

About 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 136900805) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID136900805
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESNC1(c2nc3c(c(=O)[nH]2)CS(=O)(=O)CC3)CC1
InChIInChI=1S/C10H13N3O3S/c11-10(2-3-10)9-12-7-1-4-17(15,16)5-6(7)8(14)13-9/h1-5,11H2,(H,12,13,14)
InChIKeySABHFYPTYWFZMW-UHFFFAOYSA-N
XLogP-0.81
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 136900805) is 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is NC1(c2nc3c(c(=O)[nH]2)CS(=O)(=O)CC3)CC1.
What is the InChIKey of 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is SABHFYPTYWFZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c11-10(2-3-10)9-12-7-1-4-17(15,16)5-6(7)8(14)13-9/h1-5,11H2,(H,12,13,14).
What are the key properties of 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 255.30 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136900805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).