(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid

C14H25NO21S3 — CID 53477715

IUPAC(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](OC)[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@@H](O)[C@@H]1NOS(=O)(=O)O
InChIInChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1
InChIKeyAUQASCCBXZRMEG-RHKLHVFKSA-N
MW639.54 g/mol
LogP-5.01
Rot. Bonds13

About (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid

(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 53477715) has the molecular formula C14H25NO21S3 and a molecular weight of 639.54 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID53477715
Molecular FormulaC14H25NO21S3
Molecular Weight639.54 g/mol
Exact Mass639.01
IUPAC Name(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](OC)[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@@H](O)[C@@H]1NOS(=O)(=O)O
InChIInChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1
InChIKeyAUQASCCBXZRMEG-RHKLHVFKSA-N
XLogP-5.01
TPSA326.74 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 5-5.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Heparin Pentasaccharide
CID 5282448
Lmw heparin
CID 25244225
alpha-D-Glucopyranose, 2-deoxy-2-(sulfoamino)-4-O-(2-O-sulfo-alpha-L-idopyranuronosyl)-, 6-(hydrogen sulfate)
CID 9812414
GlyTouCan:G93920HE
CID 59350242
heparin, lithium salt
CID 44336410
(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
hexasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 155548172
GlyTouCan:G16913WG
CID 168359761
heparin trisaccharide DEF
CID 70696233
4-deoxy-D-xylHexA(a1-4)GlcNS3S6S(a1-4)IdoA2S(b1-4)a-Glc1Me2S3S6S
CID 71719100
GlcNS6S(a1-4)GlcA(b1-4)a-GlcNS1Me3S6S
CID 71720265
octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 155513270

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid (CID 53477715) is (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](OC)[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@@H](O)[C@@H]1NOS(=O)(=O)O.
What is the InChIKey of (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is AUQASCCBXZRMEG-RHKLHVFKSA-N. The full InChI is InChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 639.54 g/mol, XLogP of -5.01, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 53477715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).