disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C15H23NNa2O15S — CID 140602213

IUPACdisodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)C2O)C1NC(C)=O.[Na+].[Na+]
InChIInChI=1S/C15H25NO15S.2Na/c1-4(17)16-6-11(7(18)5(29-14(6)27-2)3-28-32(24,25)26)30-15-10(21)8(19)9(20)12(31-15)13(22)23;;/h5-12,14-15,18-21H,3H2,1-2H3,(H,16,17)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t5?,6?,7-,8+,9+,10?,11-,12?,14+,15-;;/m1../s1
InChIKeyRLTOTLLDNDMZEC-GIACDXHPSA-L
MW535.39 g/mol
LogP-12.35
Rot. Bonds8

About disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 140602213) has the molecular formula C15H23NNa2O15S and a molecular weight of 535.39 g/mol. Its IUPAC name is disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID140602213
Molecular FormulaC15H23NNa2O15S
Molecular Weight535.39 g/mol
Exact Mass535.06
IUPAC Namedisodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)C2O)C1NC(C)=O.[Na+].[Na+]
InChIInChI=1S/C15H25NO15S.2Na/c1-4(17)16-6-11(7(18)5(29-14(6)27-2)3-28-32(24,25)26)30-15-10(21)8(19)9(20)12(31-15)13(22)23;;/h5-12,14-15,18-21H,3H2,1-2H3,(H,16,17)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t5?,6?,7-,8+,9+,10?,11-,12?,14+,15-;;/m1../s1
InChIKeyRLTOTLLDNDMZEC-GIACDXHPSA-L
XLogP-12.35
TPSA253.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 5-12.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide
CID 176539038
(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
CID 90992439
trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 101339478
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613
tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 44606233
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 59435948
pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 155537182
disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101380032
disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 10370866
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
sodium N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate
CID 101075069

Frequently Asked Questions

What is the IUPAC name of disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 140602213) is disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)C2O)C1NC(C)=O.[Na+].[Na+].
What is the InChIKey of disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RLTOTLLDNDMZEC-GIACDXHPSA-L. The full InChI is InChI=1S/C15H25NO15S.2Na/c1-4(17)16-6-11(7(18)5(29-14(6)27-2)3-28-32(24,25)26)30-15-10(21)8(19)9(20)12(31-15)13(22)23;;/h5-12,14-15,18-21H,3H2,1-2H3,(H,16,17)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t5?,6?,7-,8+,9+,10?,11-,12?,14+,15-;;/m1../s1.
What are the key properties of disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 535.39 g/mol, XLogP of -12.35, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 140602213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).