7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione

C16H24N4O4 — CID 15023889

IUPAC7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CCCCC(O)CO)n(CC)c1=O
InChIInChI=1S/C16H24N4O4/c1-3-8-20-15(23)13-14(19(4-2)16(20)24)17-11-18(13)9-6-5-7-12(22)10-21/h3,11-12,21-22H,1,4-10H2,2H3
InChIKeyNHNVPYGDDRRIBI-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.09
Rot. Bonds9

About 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione

7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 15023889) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione
PubChem CID15023889
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CCCCC(O)CO)n(CC)c1=O
InChIInChI=1S/C16H24N4O4/c1-3-8-20-15(23)13-14(19(4-2)16(20)24)17-11-18(13)9-6-5-7-12(22)10-21/h3,11-12,21-22H,1,4-10H2,2H3
InChIKeyNHNVPYGDDRRIBI-UHFFFAOYSA-N
XLogP0.09
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
CID 3070272
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione
CID 10378028
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
7-(2-amino-2-methylpropyl)-1,3-diethylpurine-2,6-dione
CID 82465662
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904610

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione (CID 15023889) is 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2CCCCC(O)CO)n(CC)c1=O.
What is the InChIKey of 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is NHNVPYGDDRRIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-3-8-20-15(23)13-14(19(4-2)16(20)24)17-11-18(13)9-6-5-7-12(22)10-21/h3,11-12,21-22H,1,4-10H2,2H3.
What are the key properties of 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione?
7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 336.39 g/mol, XLogP of 0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-dihydroxyhexyl)-3-ethyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 15023889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).