4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one

C13H19N5O3S — CID 91961798

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
SMILESCc1nc2c(c(N(C)C3CCS(=O)(=O)C3)n1)NC(=O)C(C)N2
InChIInChI=1S/C13H19N5O3S/c1-7-13(19)17-10-11(14-7)15-8(2)16-12(10)18(3)9-4-5-22(20,21)6-9/h7,9H,4-6H2,1-3H3,(H,17,19)(H,14,15,16)
InChIKeyWEQREQYGTGGRLI-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.16
Rot. Bonds2

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961798) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961798
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
SMILESCc1nc2c(c(N(C)C3CCS(=O)(=O)C3)n1)NC(=O)C(C)N2
InChIInChI=1S/C13H19N5O3S/c1-7-13(19)17-10-11(14-7)15-8(2)16-12(10)18(3)9-4-5-22(20,21)6-9/h7,9H,4-6H2,1-3H3,(H,17,19)(H,14,15,16)
InChIKeyWEQREQYGTGGRLI-UHFFFAOYSA-N
XLogP0.16
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one (CID 91961798) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one is Cc1nc2c(c(N(C)C3CCS(=O)(=O)C3)n1)NC(=O)C(C)N2.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is WEQREQYGTGGRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-7-13(19)17-10-11(14-7)15-8(2)16-12(10)18(3)9-4-5-22(20,21)6-9/h7,9H,4-6H2,1-3H3,(H,17,19)(H,14,15,16).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 325.39 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).