sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C11H18NNaO9 — CID 118691047

IUPACsodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)O[C@@]1(C(=O)[O-])C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1.[Na+]
InChIInChI=1S/C11H19NO9.Na/c1-4(14)20-11(10(18)19)2-5(15)7(12)9(21-11)8(17)6(16)3-13;/h5-9,13,15-17H,2-3,12H2,1H3,(H,18,19);/q;+1/p-1/t5-,6+,7+,8+,9+,11-;/m0./s1
InChIKeyVFWMCLANZBGGNS-BKSOAOGQSA-M
MW331.25 g/mol
LogP-7.81
Rot. Bonds5

About sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 118691047) has the molecular formula C11H18NNaO9 and a molecular weight of 331.25 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID118691047
Molecular FormulaC11H18NNaO9
Molecular Weight331.25 g/mol
Exact Mass331.09
IUPAC Namesodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)O[C@@]1(C(=O)[O-])C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1.[Na+]
InChIInChI=1S/C11H19NO9.Na/c1-4(14)20-11(10(18)19)2-5(15)7(12)9(21-11)8(17)6(16)3-13;/h5-9,13,15-17H,2-3,12H2,1H3,(H,18,19);/q;+1/p-1/t5-,6+,7+,8+,9+,11-;/m0./s1
InChIKeyVFWMCLANZBGGNS-BKSOAOGQSA-M
XLogP-7.81
TPSA182.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 5-7.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate
CID 118928142
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 70795281
(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174778648
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384
(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175588449
(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174832366
disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate
CID 102398341
sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate
CID 169444747
(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174692764

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 118691047) is sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC(=O)O[C@@]1(C(=O)[O-])C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1.[Na+].
What is the InChIKey of sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is VFWMCLANZBGGNS-BKSOAOGQSA-M. The full InChI is InChI=1S/C11H19NO9.Na/c1-4(14)20-11(10(18)19)2-5(15)7(12)9(21-11)8(17)6(16)3-13;/h5-9,13,15-17H,2-3,12H2,1H3,(H,18,19);/q;+1/p-1/t5-,6+,7+,8+,9+,11-;/m0./s1.
What are the key properties of sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 331.25 g/mol, XLogP of -7.81, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 118691047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).