7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione

C17H21N5O4 — CID 3159067

IUPAC7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C17H21N5O4/c1-18-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)9-11(23)10-26-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)
InChIKeyLTMVXESEBCJZNH-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.08
Rot. Bonds6

About 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione (PubChem CID 3159067) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
PubChem CID3159067
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C17H21N5O4/c1-18-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)9-11(23)10-26-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)
InChIKeyLTMVXESEBCJZNH-UHFFFAOYSA-N
XLogP-0.08
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-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

7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 30842718
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135613199
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 30842731
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3814081
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione (CID 3159067) is 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione is CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The InChIKey is LTMVXESEBCJZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-18-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)9-11(23)10-26-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione is sourced from PubChem (CID 3159067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).