[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate

C17H20N2O9 — CID 170693392

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](O)(NC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O9/c1-9(20)25-8-13-14(26-10(2)21)15(27-11(3)22)17(24,28-13)19-16(23)12-5-4-6-18-7-12/h4-7,13-15,24H,8H2,1-3H3,(H,19,23)/t13-,14-,15-,17+/m1/s1
InChIKeyWJNOIUUZQXSYMM-ANQUJSFKSA-N
MW396.35 g/mol
LogP-0.72
Rot. Bonds6

About [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate (PubChem CID 170693392) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate
PubChem CID170693392
Molecular FormulaC17H20N2O9
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](O)(NC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O9/c1-9(20)25-8-13-14(26-10(2)21)15(27-11(3)22)17(24,28-13)19-16(23)12-5-4-6-18-7-12/h4-7,13-15,24H,8H2,1-3H3,(H,19,23)/t13-,14-,15-,17+/m1/s1
InChIKeyWJNOIUUZQXSYMM-ANQUJSFKSA-N
XLogP-0.72
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
CID 11803100
[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
CID 124921581
[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide
CID 175227414
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
pyridine-3-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl acetate
CID 118561886
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
2-[2-(pyridine-3-carbonyl)hydrazinyl]ethyl acetate
CID 174633921
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate
CID 70876195
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate (CID 170693392) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@](O)(NC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate?
The InChIKey is WJNOIUUZQXSYMM-ANQUJSFKSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-9(20)25-8-13-14(26-10(2)21)15(27-11(3)22)17(24,28-13)19-16(23)12-5-4-6-18-7-12/h4-7,13-15,24H,8H2,1-3H3,(H,19,23)/t13-,14-,15-,17+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate has a molecular weight of 396.35 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 170693392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).