[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate

C20H24N2O10 — CID 2893982

IUPAC[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27)
InChIKeyJUXCRMPAZJANBT-UHFFFAOYSA-N
MW452.42 g/mol
LogP-0.11
Rot. Bonds7

About [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate (PubChem CID 2893982) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
PubChem CID2893982
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27)
InChIKeyJUXCRMPAZJANBT-UHFFFAOYSA-N
XLogP-0.11
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Glunicate
CID 6917785
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate
CID 134612085
3-Carbamoyl-1-(beta-D-ribofuranosyl)pyridinium triacetate chloride
CID 158840991
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]pyridine-4-carboxamide
CID 16215347
N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide
CID 71720660
(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
CID 73354287
N-[[(5S)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
CID 118739035
AO 1535
CID 6439811
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] Pyridine-3-carboxylate
CID 2959989
3-Carbamoyl-1-(2,3,4-tri-O-acetylpentopyranosyl)pyridin-1-ium bromide
CID 14457248
1-(3,4-Diacetoxy-5-acetoxymethyl-tetrahydro-furan-2-yl)-3-methylcarbamoyl-pyridinium, bromide
CID 24189528
N-(octahydrobenzo[b][1,4]dioxin-6-yl)nicotinamide
CID 92091754

Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate (CID 2893982) is [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is JUXCRMPAZJANBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27).
What are the key properties of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 452.42 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 2893982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).