1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H26N6O3 — CID 82018521

IUPAC1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(CCCO)c2nc3c(c(=O)n(Cc4ccc(C)cc4)c(=O)n3C)n2C1C
InChIInChI=1S/C21H26N6O3/c1-13-6-8-16(9-7-13)12-25-19(29)17-18(24(4)21(25)30)22-20-26(10-5-11-28)23-14(2)15(3)27(17)20/h6-9,15,28H,5,10-12H2,1-4H3
InChIKeyKGXDIJXQBAUMRA-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.39
Rot. Bonds5

About 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 82018521) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID82018521
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(CCCO)c2nc3c(c(=O)n(Cc4ccc(C)cc4)c(=O)n3C)n2C1C
InChIInChI=1S/C21H26N6O3/c1-13-6-8-16(9-7-13)12-25-19(29)17-18(24(4)21(25)30)22-20-26(10-5-11-28)23-14(2)15(3)27(17)20/h6-9,15,28H,5,10-12H2,1-4H3
InChIKeyKGXDIJXQBAUMRA-UHFFFAOYSA-N
XLogP1.39
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(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-(3-hydroxypropyl)-3,4,9-trimethyl-7-(2-methylprop-2-enyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41476482
(4R)-7-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790284
(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51410215
(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789248
(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797903
(4S)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443072
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
(4S)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441970
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 82018521) is 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(CCCO)c2nc3c(c(=O)n(Cc4ccc(C)cc4)c(=O)n3C)n2C1C.
What is the InChIKey of 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is KGXDIJXQBAUMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13-6-8-16(9-7-13)12-25-19(29)17-18(24(4)21(25)30)22-20-26(10-5-11-28)23-14(2)15(3)27(17)20/h6-9,15,28H,5,10-12H2,1-4H3.
What are the key properties of 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 410.48 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 82018521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).