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

C20H24N6O2 — CID 51441958

IUPAC(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H24N6O2/c1-5-11-24-18(27)16-17(23(4)20(24)28)21-19-25(12-15-9-7-6-8-10-15)22-13(2)14(3)26(16)19/h6-10,14H,5,11-12H2,1-4H3/t14-/m0/s1
InChIKeyVDNRFGSFHGLYED-AWEZNQCLSA-N
MW380.45 g/mol
LogP2.26
Rot. Bonds4

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

(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 51441958) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID51441958
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H24N6O2/c1-5-11-24-18(27)16-17(23(4)20(24)28)21-19-25(12-15-9-7-6-8-10-15)22-13(2)14(3)26(16)19/h6-10,14H,5,11-12H2,1-4H3/t14-/m0/s1
InChIKeyVDNRFGSFHGLYED-AWEZNQCLSA-N
XLogP2.26
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(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)-7-ethyl-3,4,9-trimethyl-1-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441954
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(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
(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51410215
(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)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476168
(4S)-3,4,7,9-tetramethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 51441958) is (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is VDNRFGSFHGLYED-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-5-11-24-18(27)16-17(23(4)20(24)28)21-19-25(12-15-9-7-6-8-10-15)22-13(2)14(3)26(16)19/h6-10,14H,5,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 380.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 51441958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).