5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide

C15H15N6O4+ — CID 135566673

IUPAC5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide
SMILESCn1c[n+](CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H14N6O4/c1-20-6-21(13-11(20)14(25)19-15(17)18-13)5-10(23)7-2-3-9(22)8(4-7)12(16)24/h2-4,6H,5H2,1H3,(H5-,16,17,18,19,22,23,24,25)/p+1
InChIKeyRSZNPUKMOKHZOH-UHFFFAOYSA-O
MW343.32 g/mol
LogP-1.18
Rot. Bonds4

About 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide

5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide (PubChem CID 135566673) has the molecular formula C15H15N6O4+ and a molecular weight of 343.32 g/mol. Its IUPAC name is 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide
PubChem CID135566673
Molecular FormulaC15H15N6O4+
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide
SMILESCn1c[n+](CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H14N6O4/c1-20-6-21(13-11(20)14(25)19-15(17)18-13)5-10(23)7-2-3-9(22)8(4-7)12(16)24/h2-4,6H,5H2,1H3,(H5-,16,17,18,19,22,23,24,25)/p+1
InChIKeyRSZNPUKMOKHZOH-UHFFFAOYSA-O
XLogP-1.18
TPSA160.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one
CID 136602707
5-(2-chloroacetyl)-2-hydroxybenzamide
CID 12595689
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate
CID 176583509
2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one
CID 135423370
N-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]methyl]-N-ethylpropanamide
CID 170195533
2-amino-9-[(2R,3R,4S,5R)-4-[2-(difluoromethoxy)ethyl]-3-hydroxy-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294684
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide (CID 135566673) is 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide is Cn1c[n+](CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide?
The InChIKey is RSZNPUKMOKHZOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N6O4/c1-20-6-21(13-11(20)14(25)19-15(17)18-13)5-10(23)7-2-3-9(22)8(4-7)12(16)24/h2-4,6H,5H2,1H3,(H5-,16,17,18,19,22,23,24,25)/p+1.
What are the key properties of 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide?
5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide has a molecular weight of 343.32 g/mol, XLogP of -1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide is sourced from PubChem (CID 135566673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).