disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate

C6H11NNa2O10S2 — CID 140553784

IUPACdisodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
SMILESO=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C6H13NO10S2.2Na/c8-5-3(7-18(10,11)12)1-16-4(6(5)9)2-17-19(13,14)15;;/h3-9H,1-2H2,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/t3?,4?,5-,6+;;/m0../s1
InChIKeyYHMLBCZDDVHBDH-ZICKBONESA-L
MW367.27 g/mol
LogP-9.99
Rot. Bonds5

About disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate

disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate (PubChem CID 140553784) has the molecular formula C6H11NNa2O10S2 and a molecular weight of 367.27 g/mol. Its IUPAC name is disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate.

Molecular Properties

Compound Namedisodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
PubChem CID140553784
Molecular FormulaC6H11NNa2O10S2
Molecular Weight367.27 g/mol
Exact Mass366.96
IUPAC Namedisodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
SMILESO=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C6H13NO10S2.2Na/c8-5-3(7-18(10,11)12)1-16-4(6(5)9)2-17-19(13,14)15;;/h3-9H,1-2H2,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/t3?,4?,5-,6+;;/m0../s1
InChIKeyYHMLBCZDDVHBDH-ZICKBONESA-L
XLogP-9.99
TPSA185.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 5-9.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane
CID 159170965
(5S)-5-hydroxy-1-[[(3R,4S)-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methyl]piperidine-3-carboxylate
CID 59011082
trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 88909075
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
heptasodium;[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,35S,36S,37S,38S,39S,40S,41S,42S,43R,44S,45S,46S,47S,48S,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(sulfonatooxymethyl)-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 sulfate
CID 51017572
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
(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-sulfonatooxyoxane-2-carboxylate
CID 139212265
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl sulfate
CID 90659837
(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
(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate
CID 90937748
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
CID 140519564

Frequently Asked Questions

What is the IUPAC name of disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
The IUPAC name of disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate (CID 140553784) is disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate.
What is the SMILES notation for disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
The canonical SMILES for disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate is O=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
The InChIKey is YHMLBCZDDVHBDH-ZICKBONESA-L. The full InChI is InChI=1S/C6H13NO10S2.2Na/c8-5-3(7-18(10,11)12)1-16-4(6(5)9)2-17-19(13,14)15;;/h3-9H,1-2H2,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/t3?,4?,5-,6+;;/m0../s1.
What are the key properties of disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate has a molecular weight of 367.27 g/mol, XLogP of -9.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate is sourced from PubChem (CID 140553784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).