2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate

C29H31N15O8 — CID 139062913

IUPAC2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate
SMILESNc1nc[nH+]c2nc[nH]c12.Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.O.O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/2C7H6O3.3C5H5N5.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;3*6-4-3-5(9-1-7-3)10-2-8-4;;/h2*1-4,8H,(H,9,10);3*1-2H,(H3,6,7,8,9,10);2*1H2
InChIKeyINQFEMAGDQJCDZ-UHFFFAOYSA-N
MW717.66 g/mol
LogP-0.88
Rot. Bonds2

About 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate

2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate (PubChem CID 139062913) has the molecular formula C29H31N15O8 and a molecular weight of 717.66 g/mol. Its IUPAC name is 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate.

Molecular Properties

Compound Name2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate
PubChem CID139062913
Molecular FormulaC29H31N15O8
Molecular Weight717.66 g/mol
Exact Mass717.25
IUPAC Name2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate
SMILESNc1nc[nH+]c2nc[nH]c12.Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.O.O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/2C7H6O3.3C5H5N5.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;3*6-4-3-5(9-1-7-3)10-2-8-4;;/h2*1-4,8H,(H,9,10);3*1-2H,(H3,6,7,8,9,10);2*1H2
InChIKeyINQFEMAGDQJCDZ-UHFFFAOYSA-N
XLogP-0.88
TPSA423.58 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.66
LogP ≤ 5-0.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate?
The IUPAC name of 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate (CID 139062913) is 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate.
What is the SMILES notation for 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate?
The canonical SMILES for 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate is Nc1nc[nH+]c2nc[nH]c12.Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.O.O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate?
The InChIKey is INQFEMAGDQJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O3.3C5H5N5.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;3*6-4-3-5(9-1-7-3)10-2-8-4;;/h2*1-4,8H,(H,9,10);3*1-2H,(H3,6,7,8,9,10);2*1H2.
What are the key properties of 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate?
2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate has a molecular weight of 717.66 g/mol, XLogP of -0.88, 2 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;2-hydroxybenzoic acid;bis(7H-purin-6-amine);7H-purin-3-ium-6-amine;dihydrate is sourced from PubChem (CID 139062913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).