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

C12H13N5O5 — CID 139194220

IUPAC2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate
SMILESNc1nc[nH+]c2nc[nH]c12.O.O=C(O)c1c([O-])cccc1O
InChIInChI=1S/C7H6O4.C5H5N5.H2O/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);1H2
InChIKeyRFWSDGFVICCHFM-UHFFFAOYSA-N
MW307.27 g/mol
LogP-1.31
Rot. Bonds1

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

2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate (PubChem CID 139194220) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate.

Molecular Properties

Compound Name2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate
PubChem CID139194220
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate
SMILESNc1nc[nH+]c2nc[nH]c12.O.O=C(O)c1c([O-])cccc1O
InChIInChI=1S/C7H6O4.C5H5N5.H2O/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);1H2
InChIKeyRFWSDGFVICCHFM-UHFFFAOYSA-N
XLogP-1.31
TPSA193.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate?
The IUPAC name of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate (CID 139194220) is 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate.
What is the SMILES notation for 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate?
The canonical SMILES for 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate is Nc1nc[nH+]c2nc[nH]c12.O.O=C(O)c1c([O-])cccc1O.
What is the InChIKey of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate?
The InChIKey is RFWSDGFVICCHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C5H5N5.H2O/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);1H2.
What are the key properties of 2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate?
2-carboxy-3-hydroxyphenolate;7H-purin-3-ium-6-amine;hydrate has a molecular weight of 307.27 g/mol, XLogP of -1.31, 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;hydrate is sourced from PubChem (CID 139194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).