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

C24H26N10O8 — CID 139062912

IUPACbis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate
SMILESNc1nc[nH+]c2nc[nH]c12.Nc1nc[nH+]c2nc[nH]c12.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/2C7H6O3.2C5H5N5.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;2*6-4-3-5(9-1-7-3)10-2-8-4;;/h2*1-4,8H,(H,9,10);2*1-2H,(H3,6,7,8,9,10);2*1H2
InChIKeyDBPPYDJEQJFQHV-UHFFFAOYSA-N
MW582.53 g/mol
LogP-2.02
Rot. Bonds2

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

bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate (PubChem CID 139062912) has the molecular formula C24H26N10O8 and a molecular weight of 582.53 g/mol. Its IUPAC name is bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate.

Molecular Properties

Compound Namebis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate
PubChem CID139062912
Molecular FormulaC24H26N10O8
Molecular Weight582.53 g/mol
Exact Mass582.19
IUPAC Namebis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate
SMILESNc1nc[nH+]c2nc[nH]c12.Nc1nc[nH+]c2nc[nH]c12.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/2C7H6O3.2C5H5N5.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;2*6-4-3-5(9-1-7-3)10-2-8-4;;/h2*1-4,8H,(H,9,10);2*1-2H,(H3,6,7,8,9,10);2*1H2
InChIKeyDBPPYDJEQJFQHV-UHFFFAOYSA-N
XLogP-2.02
TPSA347.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

Adenine-benzoic acid (1:2) co-crystal
CID 86089299
9-Methyladenine salicylate
CID 129660710
3-(b-Adenyl)-propionyl-tyramine dihydrate
CID 129660777
Bis(adeninium) phthalate
CID 129772804
Adenine salicylate
CID 129818125
copper;bis(1H-benzimidazole);bis(2-hydroxybenzoate)
CID 139059504
bis(2,6-diamino-9H-purin-1-ium) 2-(2-carboxylatophenyl)acetate heptahydrate
CID 139060993
Adeninium salicylate-adenine-salicylic acid-water (1/2/1/2)
CID 139062913
Bis(benzimidazole-kappaN)bis(salicylato-kappa^2^O,O')cadmium(II) monohydrate
CID 139068278
2-Hydroxybenzoic acid-purin-6-amine (3/1)
CID 139077008
Adenine 2,6-dihydroxybenzoate
CID 139194219
Adenine 2,6-dihydroxybenzoate hydrate
CID 139194220

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate?
The IUPAC name of bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate (CID 139062912) is bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate.
What is the SMILES notation for bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate?
The canonical SMILES for bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate is Nc1nc[nH+]c2nc[nH]c12.Nc1nc[nH+]c2nc[nH]c12.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].
What is the InChIKey of bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate?
The InChIKey is DBPPYDJEQJFQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O3.2C5H5N5.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;2*6-4-3-5(9-1-7-3)10-2-8-4;;/h2*1-4,8H,(H,9,10);2*1-2H,(H3,6,7,8,9,10);2*1H2.
What are the key properties of bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate?
bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate has a molecular weight of 582.53 g/mol, XLogP of -2.02, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyphenolate);bis(7H-purin-3-ium-6-amine);dihydrate is sourced from PubChem (CID 139062912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).