N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

C21H31N3O14S — CID 10121007

IUPACN-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C21H31N3O14S/c1-9(27)22-15-17(29)19(13(8-26)37-20(15)35-2)38-21-18(30)14(16(28)12(7-25)36-21)23-39(33,34)11-5-3-10(4-6-11)24(31)32/h3-6,12-21,23,25-26,28-30H,7-8H2,1-2H3,(H,22,27)/t12-,13-,14+,15-,16+,17-,18-,19-,20?,21+/m1/s1
InChIKeyCLDQEHSECSVNMM-IDSLFLHMSA-N
MW581.55 g/mol
LogP-3.70
Rot. Bonds10

About N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (PubChem CID 10121007) has the molecular formula C21H31N3O14S and a molecular weight of 581.55 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
PubChem CID10121007
Molecular FormulaC21H31N3O14S
Molecular Weight581.55 g/mol
Exact Mass581.15
IUPAC NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C21H31N3O14S/c1-9(27)22-15-17(29)19(13(8-26)37-20(15)35-2)38-21-18(30)14(16(28)12(7-25)36-21)23-39(33,34)11-5-3-10(4-6-11)24(31)32/h3-6,12-21,23,25-26,28-30H,7-8H2,1-2H3,(H,22,27)/t12-,13-,14+,15-,16+,17-,18-,19-,20?,21+/m1/s1
InChIKeyCLDQEHSECSVNMM-IDSLFLHMSA-N
XLogP-3.70
TPSA256.48 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 5-3.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 69416220
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 10277107
N-[(2S,5S)-2-[(3R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126969118
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152595
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-nitroanilino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124605156
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
CID 90707706

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (CID 10121007) is N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The InChIKey is CLDQEHSECSVNMM-IDSLFLHMSA-N. The full InChI is InChI=1S/C21H31N3O14S/c1-9(27)22-15-17(29)19(13(8-26)37-20(15)35-2)38-21-18(30)14(16(28)12(7-25)36-21)23-39(33,34)11-5-3-10(4-6-11)24(31)32/h3-6,12-21,23,25-26,28-30H,7-8H2,1-2H3,(H,22,27)/t12-,13-,14+,15-,16+,17-,18-,19-,20?,21+/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide has a molecular weight of 581.55 g/mol, XLogP of -3.70, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 10121007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).