[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C6H13NO13S3 — CID 88909075

IUPAC[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESO=S(=O)(O)NC1COC(COS(=O)(=O)O)[C@@H](O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C6H13NO13S3/c8-5-4(2-19-22(12,13)14)18-1-3(7-21(9,10)11)6(5)20-23(15,16)17/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3?,4?,5-,6+/m1/s1
InChIKeyLAYLYRGOYYDQGK-KTGMNZKDSA-N
MW403.37 g/mol
LogP-3.49
Rot. Bonds7

About [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 88909075) has the molecular formula C6H13NO13S3 and a molecular weight of 403.37 g/mol. Its IUPAC name is [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
PubChem CID88909075
Molecular FormulaC6H13NO13S3
Molecular Weight403.37 g/mol
Exact Mass402.95
IUPAC Name[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESO=S(=O)(O)NC1COC(COS(=O)(=O)O)[C@@H](O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C6H13NO13S3/c8-5-4(2-19-22(12,13)14)18-1-3(7-21(9,10)11)6(5)20-23(15,16)17/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3?,4?,5-,6+/m1/s1
InChIKeyLAYLYRGOYYDQGK-KTGMNZKDSA-N
XLogP-3.49
TPSA223.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 5-3.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid 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

[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 140553784
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90728283
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate
CID 54602008
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 16740919
(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate
CID 90937748
3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 58980594
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid
CID 11115266

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The IUPAC name of [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 88909075) is [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.
What is the SMILES notation for [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The canonical SMILES for [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is O=S(=O)(O)NC1COC(COS(=O)(=O)O)[C@@H](O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The InChIKey is LAYLYRGOYYDQGK-KTGMNZKDSA-N. The full InChI is InChI=1S/C6H13NO13S3/c8-5-4(2-19-22(12,13)14)18-1-3(7-21(9,10)11)6(5)20-23(15,16)17/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3?,4?,5-,6+/m1/s1.
What are the key properties of [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 403.37 g/mol, XLogP of -3.49, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 88909075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).