disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate

C15H23NNa2O18S2 — CID 102590497

IUPACdisodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2/N=C(\C)[O-])[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C15H25NO18S2.2Na/c1-4(17)16-6-10(7(18)5(31-13(6)21)3-30-35(23,24)25)32-15-9(20)11(34-36(26,27)28)8(19)12(33-15)14(22)29-2;;/h5-13,15,18-21H,3H2,1-2H3,(H,16,17)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,15-;;/m1../s1
InChIKeyHNZNGVIXRAMQJR-HOCBUSMGSA-L
MW615.45 g/mol
LogP-12.11
Rot. Bonds9

About disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate

disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate (PubChem CID 102590497) has the molecular formula C15H23NNa2O18S2 and a molecular weight of 615.45 g/mol. Its IUPAC name is disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

Compound Namedisodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate
PubChem CID102590497
Molecular FormulaC15H23NNa2O18S2
Molecular Weight615.45 g/mol
Exact Mass615.02
IUPAC Namedisodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2/N=C(\C)[O-])[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C15H25NO18S2.2Na/c1-4(17)16-6-10(7(18)5(31-13(6)21)3-30-35(23,24)25)32-15-9(20)11(34-36(26,27)28)8(19)12(33-15)14(22)29-2;;/h5-13,15,18-21H,3H2,1-2H3,(H,16,17)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,15-;;/m1../s1
InChIKeyHNZNGVIXRAMQJR-HOCBUSMGSA-L
XLogP-12.11
TPSA300.36 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.45
LogP ≤ 5-12.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 171374706
sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
CID 101133305
sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate
CID 102129254
disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate
CID 138397006
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 70788957
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
disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 172641760
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylate
CID 102406011
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
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-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-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 91845356
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
(2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
CID 102150786

Frequently Asked Questions

What is the IUPAC name of disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate?
The IUPAC name of disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate (CID 102590497) is disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate.
What is the SMILES notation for disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate?
The canonical SMILES for disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2/N=C(\C)[O-])[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate?
The InChIKey is HNZNGVIXRAMQJR-HOCBUSMGSA-L. The full InChI is InChI=1S/C15H25NO18S2.2Na/c1-4(17)16-6-10(7(18)5(31-13(6)21)3-30-35(23,24)25)32-15-9(20)11(34-36(26,27)28)8(19)12(33-15)14(22)29-2;;/h5-13,15,18-21H,3H2,1-2H3,(H,16,17)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,15-;;/m1../s1.
What are the key properties of disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate?
disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 615.45 g/mol, XLogP of -12.11, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 102590497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).