(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid

C12H19NO22S4 — CID 10394564

IUPAC(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H]3[C@H]([C@@H](O)O[C@@H]2COS(=O)(=O)O)N3S(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C12H19NO22S4/c14-5-7(34-38(24,25)26)9(35-39(27,28)29)12(33-8(5)10(15)16)32-6-2(1-30-37(21,22)23)31-11(17)4-3(6)13(4)36(18,19)20/h2-9,11-12,14,17H,1H2,(H,15,16)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t2-,3-,4-,5+,6-,7+,8-,9-,11+,12-,13?/m1/s1
InChIKeyJSKVGQVTLIXFIY-LLQZZYHPSA-N
MW657.54 g/mol
LogP-5.69
Rot. Bonds11

About (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid

(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid (PubChem CID 10394564) has the molecular formula C12H19NO22S4 and a molecular weight of 657.54 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid
PubChem CID10394564
Molecular FormulaC12H19NO22S4
Molecular Weight657.54 g/mol
Exact Mass656.93
IUPAC Name(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H]3[C@H]([C@@H](O)O[C@@H]2COS(=O)(=O)O)N3S(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C12H19NO22S4/c14-5-7(34-38(24,25)26)9(35-39(27,28)29)12(33-8(5)10(15)16)32-6-2(1-30-37(21,22)23)31-11(17)4-3(6)13(4)36(18,19)20/h2-9,11-12,14,17H,1H2,(H,15,16)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t2-,3-,4-,5+,6-,7+,8-,9-,11+,12-,13?/m1/s1
InChIKeyJSKVGQVTLIXFIY-LLQZZYHPSA-N
XLogP-5.69
TPSA353.63 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.54
LogP ≤ 5-5.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid (CID 10394564) is (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H]3[C@H]([C@@H](O)O[C@@H]2COS(=O)(=O)O)N3S(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid?
The InChIKey is JSKVGQVTLIXFIY-LLQZZYHPSA-N. The full InChI is InChI=1S/C12H19NO22S4/c14-5-7(34-38(24,25)26)9(35-39(27,28)29)12(33-8(5)10(15)16)32-6-2(1-30-37(21,22)23)31-11(17)4-3(6)13(4)36(18,19)20/h2-9,11-12,14,17H,1H2,(H,15,16)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t2-,3-,4-,5+,6-,7+,8-,9-,11+,12-,13?/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid?
(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid has a molecular weight of 657.54 g/mol, XLogP of -5.69, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 10394564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).