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

C18H28N6O2 — CID 51410215

IUPAC(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCCC)c(=O)n1C
InChIInChI=1S/C18H28N6O2/c1-6-8-10-22-16(25)14-15(21(5)18(22)26)19-17-23(11-9-7-2)20-12(3)13(4)24(14)17/h13H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyALBDWTSWCWYFRY-ZDUSSCGKSA-N
MW360.46 g/mol
LogP2.25
Rot. Bonds6

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

(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 51410215) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID51410215
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCCC)c(=O)n1C
InChIInChI=1S/C18H28N6O2/c1-6-8-10-22-16(25)14-15(21(5)18(22)26)19-17-23(11-9-7-2)20-12(3)13(4)24(14)17/h13H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyALBDWTSWCWYFRY-ZDUSSCGKSA-N
XLogP2.25
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476168
(4S)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4S)-7-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454829
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-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
(4S)-1-(3-hydroxypropyl)-3,4,9-trimethyl-7-(2-methylprop-2-enyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41476482
(4R)-3,4,9-trimethyl-1-propan-2-yl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476141
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-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680

Frequently Asked Questions

What is the IUPAC name of (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 51410215) is (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCCC)c(=O)n1C.
What is the InChIKey of (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is ALBDWTSWCWYFRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-6-8-10-22-16(25)14-15(21(5)18(22)26)19-17-23(11-9-7-2)20-12(3)13(4)24(14)17/h13H,6-11H2,1-5H3/t13-/m0/s1.
What are the key properties of (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 360.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 51410215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).