(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H21NO17S2 — CID 101380035

IUPAC(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=N[C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H21NO17S2/c1-3-15-5-10(30-14-8(18)6(16)7(17)11(31-14)12(19)20)9(32-34(24,25)26)4(29-13(5)28-3)2-27-33(21,22)23/h4-11,13-14,16-18H,2H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11+,13+,14-/m1/s1
InChIKeyQMBDDXPJHURAOM-VKZBDHQRSA-N
MW539.45 g/mol
LogP-4.19
Rot. Bonds8

About (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 101380035) has the molecular formula C14H21NO17S2 and a molecular weight of 539.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID101380035
Molecular FormulaC14H21NO17S2
Molecular Weight539.45 g/mol
Exact Mass539.03
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=N[C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H21NO17S2/c1-3-15-5-10(30-14-8(18)6(16)7(17)11(31-14)12(19)20)9(32-34(24,25)26)4(29-13(5)28-3)2-27-33(21,22)23/h4-11,13-14,16-18H,2H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11+,13+,14-/m1/s1
InChIKeyQMBDDXPJHURAOM-VKZBDHQRSA-N
XLogP-4.19
TPSA274.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 5-4.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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

(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11304157
disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101380032
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10307822
[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
CID 102284728
(2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101146026
(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 11216619
(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
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
(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
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101266556
(2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171666746
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 91845356

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 101380035) is (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=N[C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QMBDDXPJHURAOM-VKZBDHQRSA-N. The full InChI is InChI=1S/C14H21NO17S2/c1-3-15-5-10(30-14-8(18)6(16)7(17)11(31-14)12(19)20)9(32-34(24,25)26)4(29-13(5)28-3)2-27-33(21,22)23/h4-11,13-14,16-18H,2H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11+,13+,14-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 539.45 g/mol, XLogP of -4.19, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101380035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).