(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate

C12H17NO20S3-4 — CID 25244225

IUPAC(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILESO=C([O-])C1O[C@@H](OC2[C@H](O)C(NS(=O)(=O)[O-])C(O)O[C@@H]2COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])[C@@H](O)C1O
InChIInChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKeyOHJKXVLJWUPWQG-IUYNYSEKSA-J
MW591.46 g/mol
LogP-8.61
Rot. Bonds10

About (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate

(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 25244225) has the molecular formula C12H17NO20S3-4 and a molecular weight of 591.46 g/mol. Its IUPAC name is (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Name(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID25244225
Molecular FormulaC12H17NO20S3-4
Molecular Weight591.46 g/mol
Exact Mass590.95
IUPAC Name(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILESO=C([O-])C1O[C@@H](OC2[C@H](O)C(NS(=O)(=O)[O-])C(O)O[C@@H]2COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])[C@@H](O)C1O
InChIInChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKeyOHJKXVLJWUPWQG-IUYNYSEKSA-J
XLogP-8.61
TPSA350.83 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.46
LogP ≤ 5-8.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate with MolForge

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Related Compounds

Fondaparinux Sodium
CID 636380
Heparin Pentasaccharide
CID 5282448
Dermatan Sulfate
CID 32756
Suleparoid
CID 53477715
alpha-D-Glucopyranose, 2-deoxy-2-(sulfoamino)-4-O-(2-O-sulfo-alpha-L-idopyranuronosyl)-, 6-(hydrogen sulfate)
CID 9812414
GlyTouCan:G93920HE
CID 59350242
Fondaparinux(10-)
CID 49852403
Chondrosine
CID 71586761
heparin, lithium salt
CID 44336410
(S)-malyl alpha-D-glucosaminide
CID 57339274
(2S,3R,4S,5S,6S)-3-[(2S,3S,4S,5S)-3-amino-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-propoxycarbonyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 44455789
decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate
CID 70685163

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate (CID 25244225) is (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate is O=C([O-])C1O[C@@H](OC2[C@H](O)C(NS(=O)(=O)[O-])C(O)O[C@@H]2COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])[C@@H](O)C1O.
What is the InChIKey of (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
The InChIKey is OHJKXVLJWUPWQG-IUYNYSEKSA-J. The full InChI is InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1.
What are the key properties of (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 591.46 g/mol, XLogP of -8.61, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 25244225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).