1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione

C17H28N4O4 — CID 23295924

IUPAC1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(C)CCCC(C)(O)C(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C17H28N4O4/c1-11(2)7-6-8-17(3,25)12(22)9-21-15(23)13-14(18-10-19(13)4)20(5)16(21)24/h10-12,22,25H,6-9H2,1-5H3
InChIKeyTXOIJXPQGGZMBM-UHFFFAOYSA-N
MW352.44 g/mol
LogP0.37
Rot. Bonds7

About 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione

1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 23295924) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione
PubChem CID23295924
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(C)CCCC(C)(O)C(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C17H28N4O4/c1-11(2)7-6-8-17(3,25)12(22)9-21-15(23)13-14(18-10-19(13)4)20(5)16(21)24/h10-12,22,25H,6-9H2,1-5H3
InChIKeyTXOIJXPQGGZMBM-UHFFFAOYSA-N
XLogP0.37
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
CID 22941883
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione
CID 123893125
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione (CID 23295924) is 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione is CC(C)CCCC(C)(O)C(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is TXOIJXPQGGZMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-11(2)7-6-8-17(3,25)12(22)9-21-15(23)13-14(18-10-19(13)4)20(5)16(21)24/h10-12,22,25H,6-9H2,1-5H3.
What are the key properties of 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione?
1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 352.44 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 23295924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).