sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C7H11NaO7 — CID 175921986

IUPACsodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESO=C([O-])C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C7H12O7.Na/c8-1-2-3(9)4(10)5(11)6(14-2)7(12)13;/h2-6,8-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5+,6?;/m1./s1
InChIKeyCRDPPMMSQONBES-XXIBIAAKSA-M
MW230.15 g/mol
LogP-7.42
Rot. Bonds2

About sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 175921986) has the molecular formula C7H11NaO7 and a molecular weight of 230.15 g/mol. Its IUPAC name is sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID175921986
Molecular FormulaC7H11NaO7
Molecular Weight230.15 g/mol
Exact Mass230.04
IUPAC Namesodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESO=C([O-])C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C7H12O7.Na/c8-1-2-3(9)4(10)5(11)6(14-2)7(12)13;/h2-6,8-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5+,6?;/m1./s1
InChIKeyCRDPPMMSQONBES-XXIBIAAKSA-M
XLogP-7.42
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 5-7.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
(2S,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 170835691
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-N,N-dimethyloxolane-2-carboxamide
CID 44538125
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 67553377

Frequently Asked Questions

What is the IUPAC name of sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 175921986) is sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is O=C([O-])C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is CRDPPMMSQONBES-XXIBIAAKSA-M. The full InChI is InChI=1S/C7H12O7.Na/c8-1-2-3(9)4(10)5(11)6(14-2)7(12)13;/h2-6,8-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5+,6?;/m1./s1.
What are the key properties of sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 230.15 g/mol, XLogP of -7.42, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 175921986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).