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

C17H26N6O2 — CID 41454829

IUPAC(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C
InChIInChI=1S/C17H26N6O2/c1-7-22-16-18-14-13(23(16)12(5)11(4)19-22)15(24)21(9-8-10(2)3)17(25)20(14)6/h10,12H,7-9H2,1-6H3/t12-/m0/s1
InChIKeyNKTKXTKSNNWLRK-LBPRGKRZSA-N
MW346.44 g/mol
LogP1.72
Rot. Bonds4

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

(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 41454829) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID41454829
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C
InChIInChI=1S/C17H26N6O2/c1-7-22-16-18-14-13(23(16)12(5)11(4)19-22)15(24)21(9-8-10(2)3)17(25)20(14)6/h10,12H,7-9H2,1-6H3/t12-/m0/s1
InChIKeyNKTKXTKSNNWLRK-LBPRGKRZSA-N
XLogP1.72
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
(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-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51410215
(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
(4S)-7-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4S)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808
(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-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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 41454829) is (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C.
What is the InChIKey of (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is NKTKXTKSNNWLRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-7-22-16-18-14-13(23(16)12(5)11(4)19-22)15(24)21(9-8-10(2)3)17(25)20(14)6/h10,12H,7-9H2,1-6H3/t12-/m0/s1.
What are the key properties of (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 346.44 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 41454829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).