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

C20H22N6O4S — CID 40943662

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCc1ccc(C2=NN([C@@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1
InChIInChI=1S/C20H22N6O4S/c1-12-4-6-13(7-5-12)15-10-25-16-17(23(2)20(28)24(3)18(16)27)21-19(25)26(22-15)14-8-9-31(29,30)11-14/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
InChIKeyWULYNNNIZKNIFQ-CQSZACIVSA-N
MW442.50 g/mol
LogP0.15
Rot. Bonds2

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

1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40943662) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40943662
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCc1ccc(C2=NN([C@@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1
InChIInChI=1S/C20H22N6O4S/c1-12-4-6-13(7-5-12)15-10-25-16-17(23(2)20(28)24(3)18(16)27)21-19(25)26(22-15)14-8-9-31(29,30)11-14/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
InChIKeyWULYNNNIZKNIFQ-CQSZACIVSA-N
XLogP0.15
TPSA111.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 40943662) is 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cc1ccc(C2=NN([C@@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is WULYNNNIZKNIFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-12-4-6-13(7-5-12)15-10-25-16-17(23(2)20(28)24(3)18(16)27)21-19(25)26(22-15)14-8-9-31(29,30)11-14/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 442.50 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-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40943662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).