1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C19H20N6O4S — CID 5301806

IUPAC1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3C2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C19H20N6O4S/c1-22-16-15(17(26)23(2)19(22)27)24-10-14(12-6-4-3-5-7-12)21-25(18(24)20-16)13-8-9-30(28,29)11-13/h3-7,13H,8-11H2,1-2H3
InChIKeyXIXWUHQJAKQVRE-UHFFFAOYSA-N
MW428.47 g/mol
LogP-0.15
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 5301806) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID5301806
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3C2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C19H20N6O4S/c1-22-16-15(17(26)23(2)19(22)27)24-10-14(12-6-4-3-5-7-12)21-25(18(24)20-16)13-8-9-30(28,29)11-13/h3-7,13H,8-11H2,1-2H3
InChIKeyXIXWUHQJAKQVRE-UHFFFAOYSA-N
XLogP-0.15
TPSA111.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 5301806) is 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3C2CCS(=O)(=O)C2)n(C)c1=O.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is XIXWUHQJAKQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-22-16-15(17(26)23(2)19(22)27)24-10-14(12-6-4-3-5-7-12)21-25(18(24)20-16)13-8-9-30(28,29)11-13/h3-7,13H,8-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 428.47 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 5301806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).