1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione

C13H20N4O4 — CID 153085871

IUPAC1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILES[2H]C([2H])(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)(O)O
InChIInChI=1S/C13H20N4O4/c1-13(20,21)6-4-5-7-17-11(18)9-10(14-8-15(9)2)16(3)12(17)19/h8,20-21H,4-7H2,1-3H3/i6D2
InChIKeyVOEVTSIXCKGICY-NCYHJHSESA-N
MW298.34 g/mol
LogP-0.70
Rot. Bonds5

About 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione

1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 153085871) has the molecular formula C13H20N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
PubChem CID153085871
Molecular FormulaC13H20N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILES[2H]C([2H])(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)(O)O
InChIInChI=1S/C13H20N4O4/c1-13(20,21)6-4-5-7-17-11(18)9-10(14-8-15(9)2)16(3)12(17)19/h8,20-21H,4-7H2,1-3H3/i6D2
InChIKeyVOEVTSIXCKGICY-NCYHJHSESA-N
XLogP-0.70
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
CID 22941883
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione (CID 153085871) is 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione is [2H]C([2H])(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)(O)O.
What is the InChIKey of 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is VOEVTSIXCKGICY-NCYHJHSESA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(20,21)6-4-5-7-17-11(18)9-10(14-8-15(9)2)16(3)12(17)19/h8,20-21H,4-7H2,1-3H3/i6D2.
What are the key properties of 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 298.34 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 153085871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).