(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H24N6O2 — CID 51441917

IUPAC(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N6O2/c1-5-6-12-25-19(28)17-18(24(4)21(25)29)22-20-26(13-16-10-8-7-9-11-16)23-14(2)15(3)27(17)20/h5-11,15H,12-13H2,1-4H3/b6-5+/t15-/m0/s1
InChIKeyYYGOAZHCVNGXMZ-NFAHFFEMSA-N
MW392.46 g/mol
LogP2.43
Rot. Bonds4

About (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 51441917) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID51441917
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N6O2/c1-5-6-12-25-19(28)17-18(24(4)21(25)29)22-20-26(13-16-10-8-7-9-11-16)23-14(2)15(3)27(17)20/h5-11,15H,12-13H2,1-4H3/b6-5+/t15-/m0/s1
InChIKeyYYGOAZHCVNGXMZ-NFAHFFEMSA-N
XLogP2.43
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione 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

(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789248
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(4S)-7-ethyl-3,4,9-trimethyl-1-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441954
(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476306
1-benzyl-3,9-dimethyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;7-[(E)-but-2-enyl]-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;1-[(E)-but-2-enyl]-3,9-dimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-1-prop-2-enyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,4,9-trimethyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 161455298
(4S)-3,4,7,9-tetramethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509708
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16813623
(4S)-3,4,7,9-tetramethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
(4S)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441970

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 51441917) is (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C/C=C/Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is YYGOAZHCVNGXMZ-NFAHFFEMSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-5-6-12-25-19(28)17-18(24(4)21(25)29)22-20-26(13-16-10-8-7-9-11-16)23-14(2)15(3)27(17)20/h5-11,15H,12-13H2,1-4H3/b6-5+/t15-/m0/s1.
What are the key properties of (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 392.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 51441917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).