1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione

C14H22N4O3 — CID 54078055

IUPAC1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCC[C@@H](C)O)c(=O)n2C
InChIInChI=1S/C14H22N4O3/c1-4-7-17-9-15-12-11(17)13(20)18(14(21)16(12)3)8-5-6-10(2)19/h9-10,19H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyMLCBKATYKBTVKQ-SNVBAGLBSA-N
MW294.36 g/mol
LogP0.47
Rot. Bonds6

About 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione

1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 54078055) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID54078055
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCC[C@@H](C)O)c(=O)n2C
InChIInChI=1S/C14H22N4O3/c1-4-7-17-9-15-12-11(17)13(20)18(14(21)16(12)3)8-5-6-10(2)19/h9-10,19H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyMLCBKATYKBTVKQ-SNVBAGLBSA-N
XLogP0.47
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione with MolForge

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Related Compounds

1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 22446280
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione (CID 54078055) is 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(CCC[C@@H](C)O)c(=O)n2C.
What is the InChIKey of 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is MLCBKATYKBTVKQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-7-17-9-15-12-11(17)13(20)18(14(21)16(12)3)8-5-6-10(2)19/h9-10,19H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione?
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 54078055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).