2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine

C12H11N5O4 — CID 139194219

IUPAC2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine
SMILESNc1nc[nH+]c2nc[nH]c12.O=C(O)c1c([O-])cccc1O
InChIInChI=1S/C7H6O4.C5H5N5/c8-4-2-1-3-5(9)6(4)7(10)11;6-4-3-5(9-1-7-3)10-2-8-4/h1-3,8-9H,(H,10,11);1-2H,(H3,6,7,8,9,10)
InChIKeyCTGSAVJIRKUGLN-UHFFFAOYSA-N
MW289.25 g/mol
LogP-0.48
Rot. Bonds1

About 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine

2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine (PubChem CID 139194219) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine
PubChem CID139194219
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine
SMILESNc1nc[nH+]c2nc[nH]c12.O=C(O)c1c([O-])cccc1O
InChIInChI=1S/C7H6O4.C5H5N5/c8-4-2-1-3-5(9)6(4)7(10)11;6-4-3-5(9-1-7-3)10-2-8-4/h1-3,8-9H,(H,10,11);1-2H,(H3,6,7,8,9,10)
InChIKeyCTGSAVJIRKUGLN-UHFFFAOYSA-N
XLogP-0.48
TPSA162.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethoxy-N-(7H-purin-6-yl)benzamide
CID 118727391
4-fluoro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 9900207
4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one;7H-purin-6-amine
CID 117598402
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;7H-purin-6-amine
CID 117597848
Adenine-benzoic acid (1:2) co-crystal
CID 86089299
9-Methyladenine salicylate
CID 129660710
3-(b-Adenyl)-propionyl-tyramine dihydrate
CID 129660777
Adenine salicylate
CID 129818125
Adenine-salicylaldehyde
CID 129831266
Adeninium-2-fluorobenzoatemonohydrate
CID 139055442
bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate
CID 139062912
Adeninium salicylate-adenine-salicylic acid-water (1/2/1/2)
CID 139062913

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine?
The IUPAC name of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine (CID 139194219) is 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine.
What is the SMILES notation for 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine?
The canonical SMILES for 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine is Nc1nc[nH+]c2nc[nH]c12.O=C(O)c1c([O-])cccc1O.
What is the InChIKey of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine?
The InChIKey is CTGSAVJIRKUGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C5H5N5/c8-4-2-1-3-5(9)6(4)7(10)11;6-4-3-5(9-1-7-3)10-2-8-4/h1-3,8-9H,(H,10,11);1-2H,(H3,6,7,8,9,10).
What are the key properties of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine?
2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine has a molecular weight of 289.25 g/mol, XLogP of -0.48, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine is sourced from PubChem (CID 139194219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).