1,7-dihydropurin-6-one;3,7-dihydropurin-2-one

C10H8N8O2 — CID 159116799

IUPAC1,7-dihydropurin-6-one;3,7-dihydropurin-2-one
SMILESO=c1[nH]cnc2nc[nH]c12.O=c1ncc2[nH]cnc2[nH]1
InChIInChI=1S/2C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5;10-5-6-1-3-4(9-5)8-2-7-3/h2*1-2H,(H2,6,7,8,9,10)
InChIKeyKFEOPYHAVMCFDM-UHFFFAOYSA-N
MW272.23 g/mol
LogP-0.71
Rot. Bonds

About 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one

1,7-dihydropurin-6-one;3,7-dihydropurin-2-one (PubChem CID 159116799) has the molecular formula C10H8N8O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one.

Molecular Properties

Compound Name1,7-dihydropurin-6-one;3,7-dihydropurin-2-one
PubChem CID159116799
Molecular FormulaC10H8N8O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1,7-dihydropurin-6-one;3,7-dihydropurin-2-one
SMILESO=c1[nH]cnc2nc[nH]c12.O=c1ncc2[nH]cnc2[nH]1
InChIInChI=1S/2C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5;10-5-6-1-3-4(9-5)8-2-7-3/h2*1-2H,(H2,6,7,8,9,10)
InChIKeyKFEOPYHAVMCFDM-UHFFFAOYSA-N
XLogP-0.71
TPSA148.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1,7-dihydropurin-6-one
CID 135546991
azane;1,7-dihydropurin-6-one
CID 158320966
3,5-dihydropteridine-4,6-dione
CID 135755313
3,7-dihydropurine-2-thione
CID 3015569
5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one
CID 174940134
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
CID 135618481
CID 135618481
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-methyl-1,7-dihydropurin-6-one
CID 135449674
2-chloro-1,7-dihydropurin-6-one
CID 160598455
CID 135997841
CID 135997841

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one?
The IUPAC name of 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one (CID 159116799) is 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one.
What is the SMILES notation for 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one?
The canonical SMILES for 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one is O=c1[nH]cnc2nc[nH]c12.O=c1ncc2[nH]cnc2[nH]1.
What is the InChIKey of 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one?
The InChIKey is KFEOPYHAVMCFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5;10-5-6-1-3-4(9-5)8-2-7-3/h2*1-2H,(H2,6,7,8,9,10).
What are the key properties of 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one?
1,7-dihydropurin-6-one;3,7-dihydropurin-2-one has a molecular weight of 272.23 g/mol, XLogP of -0.71, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydropurin-6-one;3,7-dihydropurin-2-one is sourced from PubChem (CID 159116799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).