3-(3-hydroxybutyl)-7-methylpurine-2,6-dione

C10H14N4O3 — CID 163944099

IUPAC3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
SMILESCC(O)CCn1c(=O)[nH]c(=O)c2c1ncn2C
InChIInChI=1S/C10H14N4O3/c1-6(15)3-4-14-8-7(13(2)5-11-8)9(16)12-10(14)17/h5-6,15H,3-4H2,1-2H3,(H,12,16,17)
InChIKeyRTOVUPNSWXIVIT-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.81
Rot. Bonds3

About 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione

3-(3-hydroxybutyl)-7-methylpurine-2,6-dione (PubChem CID 163944099) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
PubChem CID163944099
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
SMILESCC(O)CCn1c(=O)[nH]c(=O)c2c1ncn2C
InChIInChI=1S/C10H14N4O3/c1-6(15)3-4-14-8-7(13(2)5-11-8)9(16)12-10(14)17/h5-6,15H,3-4H2,1-2H3,(H,12,16,17)
InChIKeyRTOVUPNSWXIVIT-UHFFFAOYSA-N
XLogP-0.81
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
CID 70394706
CID 70394706
3-(ethylaminomethyl)-7-methylpurine-2,6-dione
CID 172774633
7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione
CID 159580194
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
7-[1-(dimethylamino)ethyl]-3-propylpurine-2,6-dione
CID 66709883
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465652
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione (CID 163944099) is 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione is CC(O)CCn1c(=O)[nH]c(=O)c2c1ncn2C.
What is the InChIKey of 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione?
The InChIKey is RTOVUPNSWXIVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-6(15)3-4-14-8-7(13(2)5-11-8)9(16)12-10(14)17/h5-6,15H,3-4H2,1-2H3,(H,12,16,17).
What are the key properties of 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione?
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione has a molecular weight of 238.25 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 163944099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).