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

C11H14N6O2 — CID 948578

IUPAC(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C11H14N6O2/c1-5-6(2)17-7-8(12-10(17)14-13-5)15(3)11(19)16(4)9(7)18/h6H,1-4H3,(H,12,14)/t6-/m0/s1
InChIKeyGYUUDAQGACKOID-LURJTMIESA-N
MW262.27 g/mol
LogP-0.20
Rot. Bonds

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

(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 948578) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID948578
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C11H14N6O2/c1-5-6(2)17-7-8(12-10(17)14-13-5)15(3)11(19)16(4)9(7)18/h6H,1-4H3,(H,12,14)/t6-/m0/s1
InChIKeyGYUUDAQGACKOID-LURJTMIESA-N
XLogP-0.20
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[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)-7-ethyl-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476783
(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454458
(4S)-7-[(Z)-but-2-enyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 98442523
(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443061
(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790293
(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40798045
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 26433653
(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)-3,4,7,9-tetramethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509708
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 948578) is (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is GYUUDAQGACKOID-LURJTMIESA-N. The full InChI is InChI=1S/C11H14N6O2/c1-5-6(2)17-7-8(12-10(17)14-13-5)15(3)11(19)16(4)9(7)18/h6H,1-4H3,(H,12,14)/t6-/m0/s1.
What are the key properties of (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 262.27 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 948578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).