sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C13H16NNaO8 — CID 127036436

IUPACsodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESNc1ccc(C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+]
InChIInChI=1S/C13H17NO8.Na/c14-5-1-2-6(12(19)20)7(3-5)21-13-11(18)10(17)9(16)8(4-15)22-13;/h1-3,8-11,13,15-18H,4,14H2,(H,19,20);/q;+1/p-1/t8-,9-,10+,11-,13-;/m1./s1
InChIKeyMYFXVMGUSLSPKG-MECIJHDASA-M
MW337.26 g/mol
LogP-6.18
Rot. Bonds4

About sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 127036436) has the molecular formula C13H16NNaO8 and a molecular weight of 337.26 g/mol. Its IUPAC name is sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namesodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID127036436
Molecular FormulaC13H16NNaO8
Molecular Weight337.26 g/mol
Exact Mass337.08
IUPAC Namesodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESNc1ccc(C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+]
InChIInChI=1S/C13H17NO8.Na/c14-5-1-2-6(12(19)20)7(3-5)21-13-11(18)10(17)9(16)8(4-15)22-13;/h1-3,8-11,13,15-18H,4,14H2,(H,19,20);/q;+1/p-1/t8-,9-,10+,11-,13-;/m1./s1
InChIKeyMYFXVMGUSLSPKG-MECIJHDASA-M
XLogP-6.18
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 5-6.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 127036436) is sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is Nc1ccc(C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+].
What is the InChIKey of sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is MYFXVMGUSLSPKG-MECIJHDASA-M. The full InChI is InChI=1S/C13H17NO8.Na/c14-5-1-2-6(12(19)20)7(3-5)21-13-11(18)10(17)9(16)8(4-15)22-13;/h1-3,8-11,13,15-18H,4,14H2,(H,19,20);/q;+1/p-1/t8-,9-,10+,11-,13-;/m1./s1.
What are the key properties of sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 337.26 g/mol, XLogP of -6.18, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 127036436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).