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

C14H20N6O2 — CID 41454458

IUPAC(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C14H20N6O2/c1-7(2)6-19-12(21)10-11(18(5)14(19)22)15-13-17-16-8(3)9(4)20(10)13/h7,9H,6H2,1-5H3,(H,15,17)/t9-/m0/s1
InChIKeyRZDKFBJNGCZZCP-VIFPVBQESA-N
MW304.35 g/mol
LogP0.92
Rot. Bonds2

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

(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 41454458) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID41454458
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C14H20N6O2/c1-7(2)6-19-12(21)10-11(18(5)14(19)22)15-13-17-16-8(3)9(4)20(10)13/h7,9H,6H2,1-5H3,(H,15,17)/t9-/m0/s1
InChIKeyRZDKFBJNGCZZCP-VIFPVBQESA-N
XLogP0.92
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 948578
(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)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790293
(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
(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
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454829
(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
6-cyclohexyl-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4885633
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476306
(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)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 41454458) is (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NNc2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is RZDKFBJNGCZZCP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N6O2/c1-7(2)6-19-12(21)10-11(18(5)14(19)22)15-13-17-16-8(3)9(4)20(10)13/h7,9H,6H2,1-5H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 304.35 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 41454458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).