methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate

C20H24N4O10 — CID 102442992

IUPACmethyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C20H24N4O10/c1-10(25)30-9-15-17(32-11(2)26)18(33-12(3)27)16(23-24-21)20(34-15)31-8-14-13(19(28)29-4)6-5-7-22-14/h5-7,15-18,20H,8-9H2,1-4H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyGWNHXLOQOYAJHO-BFMVXSJESA-N
MW480.43 g/mol
LogP1.22
Rot. Bonds9

About methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate

methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate (PubChem CID 102442992) has the molecular formula C20H24N4O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate
PubChem CID102442992
Molecular FormulaC20H24N4O10
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Namemethyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C20H24N4O10/c1-10(25)30-9-15-17(32-11(2)26)18(33-12(3)27)16(23-24-21)20(34-15)31-8-14-13(19(28)29-4)6-5-7-22-14/h5-7,15-18,20H,8-9H2,1-4H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyGWNHXLOQOYAJHO-BFMVXSJESA-N
XLogP1.22
TPSA185.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate
CID 134846397
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
[(2R,3S,4R,5S,6R)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10940114
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
CID 75983292
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 11017025
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate (CID 102442992) is methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate?
The InChIKey is GWNHXLOQOYAJHO-BFMVXSJESA-N. The full InChI is InChI=1S/C20H24N4O10/c1-10(25)30-9-15-17(32-11(2)26)18(33-12(3)27)16(23-24-21)20(34-15)31-8-14-13(19(28)29-4)6-5-7-22-14/h5-7,15-18,20H,8-9H2,1-4H3/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate?
methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 102442992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).