1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H24N6O3 — CID 16610242

IUPAC1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C
InChIInChI=1S/C21H24N6O3/c1-15-14-26-17-18(22-20(26)27(23-15)12-13-30-3)24(2)21(29)25(19(17)28)11-7-10-16-8-5-4-6-9-16/h4-10H,11-14H2,1-3H3/b10-7+
InChIKeyKAIWSQRBUUYSSX-JXMROGBWSA-N
MW408.46 g/mol
LogP1.45
Rot. Bonds6

About 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610242) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610242
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C
InChIInChI=1S/C21H24N6O3/c1-15-14-26-17-18(22-20(26)27(23-15)12-13-30-3)24(2)21(29)25(19(17)28)11-7-10-16-8-5-4-6-9-16/h4-10H,11-14H2,1-3H3/b10-7+
InChIKeyKAIWSQRBUUYSSX-JXMROGBWSA-N
XLogP1.45
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610242) is 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COCCN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C.
What is the InChIKey of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is KAIWSQRBUUYSSX-JXMROGBWSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-15-14-26-17-18(22-20(26)27(23-15)12-13-30-3)24(2)21(29)25(19(17)28)11-7-10-16-8-5-4-6-9-16/h4-10H,11-14H2,1-3H3/b10-7+.
What are the key properties of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 408.46 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).