1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one

C8H8N5O+ — CID 91345151

IUPAC1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one
SMILESO=c1[nH]c2c[n+]3c(nc2[nH]1)N=CCC3
InChIInChI=1S/C8H7N5O/c14-8-10-5-4-13-3-1-2-9-7(13)11-6(5)12-8/h2,4H,1,3H2,(H,10,14)/p+1
InChIKeyDPLJOKGSNSIZEB-UHFFFAOYSA-O
MW190.19 g/mol
LogP-0.36
Rot. Bonds

About 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one

1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one (PubChem CID 91345151) has the molecular formula C8H8N5O+ and a molecular weight of 190.19 g/mol. Its IUPAC name is 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one.

Molecular Properties

Compound Name1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one
PubChem CID91345151
Molecular FormulaC8H8N5O+
Molecular Weight190.19 g/mol
Exact Mass190.07
IUPAC Name1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one
SMILESO=c1[nH]c2c[n+]3c(nc2[nH]1)N=CCC3
InChIInChI=1S/C8H7N5O/c14-8-10-5-4-13-3-1-2-9-7(13)11-6(5)12-8/h2,4H,1,3H2,(H,10,14)/p+1
InChIKeyDPLJOKGSNSIZEB-UHFFFAOYSA-O
XLogP-0.36
TPSA77.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one?
The IUPAC name of 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one (CID 91345151) is 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one.
What is the SMILES notation for 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one?
The canonical SMILES for 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one is O=c1[nH]c2c[n+]3c(nc2[nH]1)N=CCC3.
What is the InChIKey of 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one?
The InChIKey is DPLJOKGSNSIZEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N5O/c14-8-10-5-4-13-3-1-2-9-7(13)11-6(5)12-8/h2,4H,1,3H2,(H,10,14)/p+1.
What are the key properties of 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one?
1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one has a molecular weight of 190.19 g/mol, XLogP of -0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-2-one is sourced from PubChem (CID 91345151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).