1,7-dihydropurin-6-one

C5H4N4O — CID 135546991

IUPAC1,7-dihydropurin-6-one
SMILESO=c1[15nH]c[15n]c2nc[nH]c12
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i8+1,9+1
InChIKeyFDGQSTZJBFJUBT-IOOOXAEESA-N
MW138.10 g/mol
LogP-0.35
Rot. Bonds

About 1,7-dihydropurin-6-one

1,7-dihydropurin-6-one (PubChem CID 135546991) has the molecular formula C5H4N4O and a molecular weight of 138.10 g/mol. Its IUPAC name is 1,7-dihydropurin-6-one.

Molecular Properties

Compound Name1,7-dihydropurin-6-one
PubChem CID135546991
Molecular FormulaC5H4N4O
Molecular Weight138.10 g/mol
Exact Mass138.03
IUPAC Name1,7-dihydropurin-6-one
SMILESO=c1[15nH]c[15n]c2nc[nH]c12
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i8+1,9+1
InChIKeyFDGQSTZJBFJUBT-IOOOXAEESA-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 ≤ 500138.10
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azane;1,7-dihydropurin-6-one
CID 158320966
5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one
CID 174940134
3,5-dihydropteridine-4,6-dione
CID 135755313
1,7-dihydropurin-6-one;3,7-dihydropurin-2-one
CID 159116799
2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
CID 137190272
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-methyl-1,7-dihydropurin-6-one
CID 135449674
1,7-dihydropurin-6-one;1-pyridin-2-ylethanone
CID 135827974
CID 135997841
CID 135997841
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydropurin-6-one?
The IUPAC name of 1,7-dihydropurin-6-one (CID 135546991) is 1,7-dihydropurin-6-one.
What is the SMILES notation for 1,7-dihydropurin-6-one?
The canonical SMILES for 1,7-dihydropurin-6-one is O=c1[15nH]c[15n]c2nc[nH]c12.
What is the InChIKey of 1,7-dihydropurin-6-one?
The InChIKey is FDGQSTZJBFJUBT-IOOOXAEESA-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)/i8+1,9+1.
What are the key properties of 1,7-dihydropurin-6-one?
1,7-dihydropurin-6-one has a molecular weight of 138.10 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 1,7-dihydropurin-6-one is sourced from PubChem (CID 135546991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).