4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C18H18N8O4S — CID 135567184

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C
InChIInChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
InChIKeyJJZFSJXETRBCPR-UHFFFAOYSA-N
MW442.46 g/mol
LogP1.31
Rot. Bonds6

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 135567184) has the molecular formula C18H18N8O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID135567184
Molecular FormulaC18H18N8O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C
InChIInChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
InChIKeyJJZFSJXETRBCPR-UHFFFAOYSA-N
XLogP1.31
TPSA181.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 135567184) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is JJZFSJXETRBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 442.46 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135567184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).