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

C21H20N6O2 — CID 40790293

IUPAC(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C21H20N6O2/c1-12-13(2)27-17-18(22-20(27)24-23-12)25(3)21(29)26(19(17)28)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyPAJUNHQDDGPBNE-ZDUSSCGKSA-N
MW388.43 g/mol
LogP2.46
Rot. Bonds2

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

(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40790293) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40790293
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C21H20N6O2/c1-12-13(2)27-17-18(22-20(27)24-23-12)25(3)21(29)26(19(17)28)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyPAJUNHQDDGPBNE-ZDUSSCGKSA-N
XLogP2.46
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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)-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
(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)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41334218
(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
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
(7R)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41000336
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3426486

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 40790293) is (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NNc2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is PAJUNHQDDGPBNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12-13(2)27-17-18(22-20(27)24-23-12)25(3)21(29)26(19(17)28)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of (4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 388.43 g/mol, XLogP of 2.46, 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-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40790293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).