8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione

C12H16N8O3 — CID 110175620

IUPAC8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione
SMILESCC(O)CNc1nc(N)nc2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C12H16N8O3/c1-5(21)4-14-10-16-9(13)17-11-15-7-6(20(10)11)8(22)19(3)12(23)18(7)2/h5,21H,4H2,1-3H3,(H3,13,14,15,16,17)
InChIKeyTUMQPVDQCQVBFS-UHFFFAOYSA-N
MW320.31 g/mol
LogP-1.95
Rot. Bonds3

About 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione

8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione (PubChem CID 110175620) has the molecular formula C12H16N8O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione
PubChem CID110175620
Molecular FormulaC12H16N8O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione
SMILESCC(O)CNc1nc(N)nc2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C12H16N8O3/c1-5(21)4-14-10-16-9(13)17-11-15-7-6(20(10)11)8(22)19(3)12(23)18(7)2/h5,21H,4H2,1-3H3,(H3,13,14,15,16,17)
InChIKeyTUMQPVDQCQVBFS-UHFFFAOYSA-N
XLogP-1.95
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.31
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-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

8-amino-1,3-dimethyl-6-(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175626
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 7011362
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175625
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione?
The IUPAC name of 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione (CID 110175620) is 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione is CC(O)CNc1nc(N)nc2nc3c(c(=O)n(C)c(=O)n3C)n12.
What is the InChIKey of 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione?
The InChIKey is TUMQPVDQCQVBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O3/c1-5(21)4-14-10-16-9(13)17-11-15-7-6(20(10)11)8(22)19(3)12(23)18(7)2/h5,21H,4H2,1-3H3,(H3,13,14,15,16,17).
What are the key properties of 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione?
8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione has a molecular weight of 320.31 g/mol, XLogP of -1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 110175620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).