1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione

C13H20N4O4 — CID 154733528

IUPAC1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCC[C@H](O)CO)c(=O)n2C
InChIInChI=1S/C13H20N4O4/c1-15-8-14-11-10(15)12(20)17(13(21)16(11)2)6-4-3-5-9(19)7-18/h8-9,18-19H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyXMTDKFOBRLKELE-VIFPVBQESA-N
MW296.33 g/mol
LogP-1.04
Rot. Bonds6

About 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione

1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 154733528) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
PubChem CID154733528
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCC[C@H](O)CO)c(=O)n2C
InChIInChI=1S/C13H20N4O4/c1-15-8-14-11-10(15)12(20)17(13(21)16(11)2)6-4-3-5-9(19)7-18/h8-9,18-19H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyXMTDKFOBRLKELE-VIFPVBQESA-N
XLogP-1.04
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
CID 3070272
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione (CID 154733528) is 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCC[C@H](O)CO)c(=O)n2C.
What is the InChIKey of 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is XMTDKFOBRLKELE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O4/c1-15-8-14-11-10(15)12(20)17(13(21)16(11)2)6-4-3-5-9(19)7-18/h8-9,18-19H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 154733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).