8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione

C12H18N4O3 — CID 88854925

IUPAC8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])[C@@H]([2H])O)c(=O)n2C)n1C
InChIInChI=1S/C12H18N4O3/c1-14-8-13-10-9(14)11(18)16(12(19)15(10)2)6-4-3-5-7-17/h8,17H,3-7H2,1-2H3/i5D2,7D,8D/t7-/m1/s1
InChIKeyDEBSCANOXPHKPD-GCBFZQQZSA-N
MW270.33 g/mol
LogP-0.40
Rot. Bonds5

About 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione

8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione (PubChem CID 88854925) has the molecular formula C12H18N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
PubChem CID88854925
Molecular FormulaC12H18N4O3
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])[C@@H]([2H])O)c(=O)n2C)n1C
InChIInChI=1S/C12H18N4O3/c1-14-8-13-10-9(14)11(18)16(12(19)15(10)2)6-4-3-5-7-17/h8,17H,3-7H2,1-2H3/i5D2,7D,8D/t7-/m1/s1
InChIKeyDEBSCANOXPHKPD-GCBFZQQZSA-N
XLogP-0.40
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione with MolForge

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Related Compounds

8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 51000827
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
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
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate
CID 159654960
8-deuterio-1-(1,1-dideuterioethyl)-3,7-dimethylpurine-2,6-dione;8-deuterio-1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 158961178
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 158385905
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione?
The IUPAC name of 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione (CID 88854925) is 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione.
What is the SMILES notation for 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione?
The canonical SMILES for 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione is [2H]c1nc2c(c(=O)n(CCCC([2H])([2H])[C@@H]([2H])O)c(=O)n2C)n1C.
What is the InChIKey of 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione?
The InChIKey is DEBSCANOXPHKPD-GCBFZQQZSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-8-13-10-9(14)11(18)16(12(19)15(10)2)6-4-3-5-7-17/h8,17H,3-7H2,1-2H3/i5D2,7D,8D/t7-/m1/s1.
What are the key properties of 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione?
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione has a molecular weight of 270.33 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione is sourced from PubChem (CID 88854925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).