8-deuterio-3,7-dihydropurine-2,6-dione

C5H4N4O2 — CID 54048514

IUPAC8-deuterio-3,7-dihydropurine-2,6-dione
SMILES[2H]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/i1D
InChIKeyLRFVTYWOQMYALW-MICDWDOJSA-N
MW153.12 g/mol
LogP-1.06
Rot. Bonds

About 8-deuterio-3,7-dihydropurine-2,6-dione

8-deuterio-3,7-dihydropurine-2,6-dione (PubChem CID 54048514) has the molecular formula C5H4N4O2 and a molecular weight of 153.12 g/mol. Its IUPAC name is 8-deuterio-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-3,7-dihydropurine-2,6-dione
PubChem CID54048514
Molecular FormulaC5H4N4O2
Molecular Weight153.12 g/mol
Exact Mass153.04
IUPAC Name8-deuterio-3,7-dihydropurine-2,6-dione
SMILES[2H]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/i1D
InChIKeyLRFVTYWOQMYALW-MICDWDOJSA-N
XLogP-1.06
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.12
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-deuterio-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-deuterio-3,7-dihydropurine-2,6-dione (CID 54048514) is 8-deuterio-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-deuterio-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-deuterio-3,7-dihydropurine-2,6-dione is [2H]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-deuterio-3,7-dihydropurine-2,6-dione?
The InChIKey is LRFVTYWOQMYALW-MICDWDOJSA-N. The full InChI is InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/i1D.
What are the key properties of 8-deuterio-3,7-dihydropurine-2,6-dione?
8-deuterio-3,7-dihydropurine-2,6-dione has a molecular weight of 153.12 g/mol, XLogP of -1.06, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 54048514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).