2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid

C18H22N6O4 — CID 73402126

IUPAC2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
SMILESCC1=NN(CC(=O)O)C2NC3C(C(=O)N(Cc4ccccc4)C(=O)N3C)N2C1
InChIInChI=1S/C18H22N6O4/c1-11-8-22-14-15(19-17(22)24(20-11)10-13(25)26)21(2)18(28)23(16(14)27)9-12-6-4-3-5-7-12/h3-7,14-15,17,19H,8-10H2,1-2H3,(H,25,26)
InChIKeyZTWAZVYIASOOED-UHFFFAOYSA-N
MW386.41 g/mol
LogP-0.26
Rot. Bonds4

About 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid

2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid (PubChem CID 73402126) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
PubChem CID73402126
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
SMILESCC1=NN(CC(=O)O)C2NC3C(C(=O)N(Cc4ccccc4)C(=O)N3C)N2C1
InChIInChI=1S/C18H22N6O4/c1-11-8-22-14-15(19-17(22)24(20-11)10-13(25)26)21(2)18(28)23(16(14)27)9-12-6-4-3-5-7-12/h3-7,14-15,17,19H,8-10H2,1-2H3,(H,25,26)
InChIKeyZTWAZVYIASOOED-UHFFFAOYSA-N
XLogP-0.26
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73281183
7-benzyl-3,9-dimethyl-1-(2-piperidin-1-ylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73395846
7-[(3-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280345
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280262
2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
CID 73328024
7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280479
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091
1-[(3-chlorophenyl)methyl]-3,9-dimethyl-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73448758
3,9-dimethyl-1-[(E)-3-phenylprop-2-enyl]-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593397
7-[(E)-but-2-enyl]-1-[(4-chlorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167997772
1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280252
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid?
The IUPAC name of 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid (CID 73402126) is 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid.
What is the SMILES notation for 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid?
The canonical SMILES for 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid is CC1=NN(CC(=O)O)C2NC3C(C(=O)N(Cc4ccccc4)C(=O)N3C)N2C1.
What is the InChIKey of 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid?
The InChIKey is ZTWAZVYIASOOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-11-8-22-14-15(19-17(22)24(20-11)10-13(25)26)21(2)18(28)23(16(14)27)9-12-6-4-3-5-7-12/h3-7,14-15,17,19H,8-10H2,1-2H3,(H,25,26).
What are the key properties of 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid?
2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid has a molecular weight of 386.41 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid is sourced from PubChem (CID 73402126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).