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

C20H22N6O2 — CID 40789248

IUPAC(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C20H22N6O2/c1-5-11-25-19-21-17-16(26(19)14(3)13(2)22-25)18(27)24(20(28)23(17)4)12-15-9-7-6-8-10-15/h5-10,14H,1,11-12H2,2-4H3/t14-/m1/s1
InChIKeyKPSURKLRRKWJGZ-CQSZACIVSA-N
MW378.44 g/mol
LogP1.89
Rot. Bonds4

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

(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40789248) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40789248
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C20H22N6O2/c1-5-11-25-19-21-17-16(26(19)14(3)13(2)22-25)18(27)24(20(28)23(17)4)12-15-9-7-6-8-10-15/h5-10,14H,1,11-12H2,2-4H3/t14-/m1/s1
InChIKeyKPSURKLRRKWJGZ-CQSZACIVSA-N
XLogP1.89
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018521
(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
(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
(4S)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443072
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)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797903

Frequently Asked Questions

What is the IUPAC name of (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (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) is (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C.
What is the InChIKey of (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is KPSURKLRRKWJGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-5-11-25-19-21-17-16(26(19)14(3)13(2)22-25)18(27)24(20(28)23(17)4)12-15-9-7-6-8-10-15/h5-10,14H,1,11-12H2,2-4H3/t14-/m1/s1.
What are the key properties of (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 378.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40789248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).