8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C20H26N4O3 — CID 118033717

IUPAC8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C20H26N4O3/c1-5-6-10-15(25)17-21-18-16(19(26)23(4)20(27)22(18)3)24(17)12-14-9-7-8-13(2)11-14/h7-9,11,15,25H,5-6,10,12H2,1-4H3
InChIKeyVNVLBONYEGSPFJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.01
Rot. Bonds6

About 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 118033717) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID118033717
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C20H26N4O3/c1-5-6-10-15(25)17-21-18-16(19(26)23(4)20(27)22(18)3)24(17)12-14-9-7-8-13(2)11-14/h7-9,11,15,25H,5-6,10,12H2,1-4H3
InChIKeyVNVLBONYEGSPFJ-UHFFFAOYSA-N
XLogP2.01
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane
CID 159339646
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1397583
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
CID 121370444
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 118033717) is 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1.
What is the InChIKey of 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is VNVLBONYEGSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-6-10-15(25)17-21-18-16(19(26)23(4)20(27)22(18)3)24(17)12-14-9-7-8-13(2)11-14/h7-9,11,15,25H,5-6,10,12H2,1-4H3.
What are the key properties of 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 370.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 118033717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).