N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C17H30N4O11 — CID 176767604

IUPACN-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](OCCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C17H30N4O11/c1-7(24)20-10-15(32-17-14(28)13(27)11(25)8(5-22)31-17)12(26)9(6-23)30-16(10)29-4-2-3-19-21-18/h8-17,22-23,25-28H,2-6H2,1H3,(H,20,24)/t8?,9?,10?,11-,12+,13-,14?,15+,16+,17-/m0/s1
InChIKeyQDICDTYAUQAIIB-LHQFOLPSSA-N
MW466.44 g/mol
LogP-3.53
Rot. Bonds10

About N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 176767604) has the molecular formula C17H30N4O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID176767604
Molecular FormulaC17H30N4O11
Molecular Weight466.44 g/mol
Exact Mass466.19
IUPAC NameN-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](OCCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C17H30N4O11/c1-7(24)20-10-15(32-17-14(28)13(27)11(25)8(5-22)31-17)12(26)9(6-23)30-16(10)29-4-2-3-19-21-18/h8-17,22-23,25-28H,2-6H2,1H3,(H,20,24)/t8?,9?,10?,11-,12+,13-,14?,15+,16+,17-/m0/s1
InChIKeyQDICDTYAUQAIIB-LHQFOLPSSA-N
XLogP-3.53
TPSA236.16 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.44
LogP ≤ 5-3.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,4R,5S)-2-(8-azidooctoxy)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 172509434
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-(3-azidopropoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 16745183
N-[(2R,3R,4R,5S,6R)-2-(5-azidopentoxy)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 101462463
N-[(2R,3R,4R,5S,6R)-2-(12-azidododecoxy)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 102347792
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(4-azidobutoxy)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 132569019
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572
N-[(2R,3R,4R,5R,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;(2R,3R,4S,5S,6R)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166771598
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-(6-azidohexoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]acetamide
CID 10865747
9-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 70377867
N-[(2R,3R,4R,5R,6R)-2-aminooxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11176974
N-[(2R,4R,5S)-2-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 123355591
N-[(2S,3R,4R,5S,6R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 10876895

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 176767604) is N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1[C@H](OCCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is QDICDTYAUQAIIB-LHQFOLPSSA-N. The full InChI is InChI=1S/C17H30N4O11/c1-7(24)20-10-15(32-17-14(28)13(27)11(25)8(5-22)31-17)12(26)9(6-23)30-16(10)29-4-2-3-19-21-18/h8-17,22-23,25-28H,2-6H2,1H3,(H,20,24)/t8?,9?,10?,11-,12+,13-,14?,15+,16+,17-/m0/s1.
What are the key properties of N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 466.44 g/mol, XLogP of -3.53, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5S)-2-(3-azidopropoxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 176767604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).