1,2,3,4,5,9-hexahydropurin-6-one

C5H8N4O — CID 146977723

IUPAC1,2,3,4,5,9-hexahydropurin-6-one
SMILESO=C1NCNC2NC=NC12
InChIInChI=1S/C5H8N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1,3-4,8H,2H2,(H,6,7)(H,9,10)
InChIKeyANROTVPISXXXGC-UHFFFAOYSA-N
MW140.15 g/mol
LogP-2.01
Rot. Bonds

About 1,2,3,4,5,9-hexahydropurin-6-one

1,2,3,4,5,9-hexahydropurin-6-one (PubChem CID 146977723) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 1,2,3,4,5,9-hexahydropurin-6-one.

Molecular Properties

Compound Name1,2,3,4,5,9-hexahydropurin-6-one
PubChem CID146977723
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name1,2,3,4,5,9-hexahydropurin-6-one
SMILESO=C1NCNC2NC=NC12
InChIInChI=1S/C5H8N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1,3-4,8H,2H2,(H,6,7)(H,9,10)
InChIKeyANROTVPISXXXGC-UHFFFAOYSA-N
XLogP-2.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,9-hexahydropurin-6-one?
The IUPAC name of 1,2,3,4,5,9-hexahydropurin-6-one (CID 146977723) is 1,2,3,4,5,9-hexahydropurin-6-one.
What is the SMILES notation for 1,2,3,4,5,9-hexahydropurin-6-one?
The canonical SMILES for 1,2,3,4,5,9-hexahydropurin-6-one is O=C1NCNC2NC=NC12.
What is the InChIKey of 1,2,3,4,5,9-hexahydropurin-6-one?
The InChIKey is ANROTVPISXXXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1,3-4,8H,2H2,(H,6,7)(H,9,10).
What are the key properties of 1,2,3,4,5,9-hexahydropurin-6-one?
1,2,3,4,5,9-hexahydropurin-6-one has a molecular weight of 140.15 g/mol, XLogP of -2.01, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,9-hexahydropurin-6-one is sourced from PubChem (CID 146977723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).