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

C16H24N6O2 — CID 40509680

IUPAC(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(CCC(C)C)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C16H24N6O2/c1-9(2)7-8-21-15-17-13-12(22(15)11(4)10(3)18-21)14(23)20(6)16(24)19(13)5/h9,11H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyCDTCJWXZLOZNOA-NSHDSACASA-N
MW332.41 g/mol
LogP1.24
Rot. Bonds3

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

(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40509680) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40509680
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(CCC(C)C)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C16H24N6O2/c1-9(2)7-8-21-15-17-13-12(22(15)11(4)10(3)18-21)14(23)20(6)16(24)19(13)5/h9,11H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyCDTCJWXZLOZNOA-NSHDSACASA-N
XLogP1.24
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-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

(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454829
(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-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
(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-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509725
(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790319
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-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476168

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 40509680) is (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(CCC(C)C)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is CDTCJWXZLOZNOA-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N6O2/c1-9(2)7-8-21-15-17-13-12(22(15)11(4)10(3)18-21)14(23)20(6)16(24)19(13)5/h9,11H,7-8H2,1-6H3/t11-/m0/s1.
What are the key properties of (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 332.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40509680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).