2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C12H11N6O+ — CID 123487872

IUPAC2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3nc[nH+]c4nc[nH]c34)cc21
InChIInChI=1S/C12H10N6O/c19-12-6-3-8(18-7(6)1-2-13-12)9-10-11(16-4-14-9)17-5-15-10/h3-5,18H,1-2H2,(H,13,19)(H,14,15,16,17)/p+1
InChIKeyUMDODIFHVOJXLT-UHFFFAOYSA-O
MW255.26 g/mol
LogP0.05
Rot. Bonds1

About 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 123487872) has the molecular formula C12H11N6O+ and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID123487872
Molecular FormulaC12H11N6O+
Molecular Weight255.26 g/mol
Exact Mass255.10
IUPAC Name2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3nc[nH+]c4nc[nH]c34)cc21
InChIInChI=1S/C12H10N6O/c19-12-6-3-8(18-7(6)1-2-13-12)9-10-11(16-4-14-9)17-5-15-10/h3-5,18H,1-2H2,(H,13,19)(H,14,15,16,17)/p+1
InChIKeyUMDODIFHVOJXLT-UHFFFAOYSA-O
XLogP0.05
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 123487872) is 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3nc[nH+]c4nc[nH]c34)cc21.
What is the InChIKey of 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is UMDODIFHVOJXLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N6O/c19-12-6-3-8(18-7(6)1-2-13-12)9-10-11(16-4-14-9)17-5-15-10/h3-5,18H,1-2H2,(H,13,19)(H,14,15,16,17)/p+1.
What are the key properties of 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 255.26 g/mol, XLogP of 0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-3-ium-6-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 123487872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).