2,8-dideuterio-3,9-dihydropurin-6-one

C5H4N4O — CID 136960302

IUPAC2,8-dideuterio-3,9-dihydropurin-6-one
SMILES[2H]c1nc(=O)c2nc([2H])[nH]c2[nH]1
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i1D,2D
InChIKeyFDGQSTZJBFJUBT-QDNHWIQGSA-N
MW138.13 g/mol
LogP-0.35
Rot. Bonds

About 2,8-dideuterio-3,9-dihydropurin-6-one

2,8-dideuterio-3,9-dihydropurin-6-one (PubChem CID 136960302) has the molecular formula C5H4N4O and a molecular weight of 138.13 g/mol. Its IUPAC name is 2,8-dideuterio-3,9-dihydropurin-6-one.

Molecular Properties

Compound Name2,8-dideuterio-3,9-dihydropurin-6-one
PubChem CID136960302
Molecular FormulaC5H4N4O
Molecular Weight138.13 g/mol
Exact Mass138.05
IUPAC Name2,8-dideuterio-3,9-dihydropurin-6-one
SMILES[2H]c1nc(=O)c2nc([2H])[nH]c2[nH]1
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i1D,2D
InChIKeyFDGQSTZJBFJUBT-QDNHWIQGSA-N
XLogP-0.35
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-dideuterio-3,9-dihydropurin-6-one?
The IUPAC name of 2,8-dideuterio-3,9-dihydropurin-6-one (CID 136960302) is 2,8-dideuterio-3,9-dihydropurin-6-one.
What is the SMILES notation for 2,8-dideuterio-3,9-dihydropurin-6-one?
The canonical SMILES for 2,8-dideuterio-3,9-dihydropurin-6-one is [2H]c1nc(=O)c2nc([2H])[nH]c2[nH]1.
What is the InChIKey of 2,8-dideuterio-3,9-dihydropurin-6-one?
The InChIKey is FDGQSTZJBFJUBT-QDNHWIQGSA-N. The full InChI is InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i1D,2D.
What are the key properties of 2,8-dideuterio-3,9-dihydropurin-6-one?
2,8-dideuterio-3,9-dihydropurin-6-one has a molecular weight of 138.13 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dideuterio-3,9-dihydropurin-6-one is sourced from PubChem (CID 136960302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).