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

C12H17N5O3S — CID 91961803

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
SMILESCc1nc(NC2CCS(=O)(=O)C2)c2c(n1)NC(C)C(=O)N2
InChIInChI=1S/C12H17N5O3S/c1-6-12(18)17-9-10(13-6)14-7(2)15-11(9)16-8-3-4-21(19,20)5-8/h6,8H,3-5H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyGCCYLPXTXGAWPW-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.14
Rot. Bonds2

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

4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961803) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961803
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
SMILESCc1nc(NC2CCS(=O)(=O)C2)c2c(n1)NC(C)C(=O)N2
InChIInChI=1S/C12H17N5O3S/c1-6-12(18)17-9-10(13-6)14-7(2)15-11(9)16-8-3-4-21(19,20)5-8/h6,8H,3-5H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyGCCYLPXTXGAWPW-UHFFFAOYSA-N
XLogP0.14
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961798
4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
4-N-(1,1-dioxothiolan-3-yl)-2-methyl-1H-imidazole-4,5-diamine
CID 82235461
N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 50948693
3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 2999773
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981415
N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547628
N-(1,1-dioxothian-3-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65272954
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956662
5-amino-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxylic acid
CID 114405135
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62697401

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one (CID 91961803) is 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one is Cc1nc(NC2CCS(=O)(=O)C2)c2c(n1)NC(C)C(=O)N2.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is GCCYLPXTXGAWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-6-12(18)17-9-10(13-6)14-7(2)15-11(9)16-8-3-4-21(19,20)5-8/h6,8H,3-5H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one?
4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 311.37 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).