[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate

C19H25N5O7 — CID 118040299

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
SMILESCOc1ccc(O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C19H25N5O7/c1-10(25)22-16-15(9-21-24-20)31-19(30-14-7-5-13(28-4)6-8-14)17(23-11(2)26)18(16)29-12(3)27/h5-8,15-19H,9H2,1-4H3,(H,22,25)(H,23,26)/t15-,16-,17-,18+,19+/m1/s1
InChIKeyAWOSMNCMWYJBJK-QQXKLLMISA-N
MW435.44 g/mol
LogP1.05
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate

[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate (PubChem CID 118040299) has the molecular formula C19H25N5O7 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
PubChem CID118040299
Molecular FormulaC19H25N5O7
Molecular Weight435.44 g/mol
Exact Mass435.18
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
SMILESCOc1ccc(O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C19H25N5O7/c1-10(25)22-16-15(9-21-24-20)31-19(30-14-7-5-13(28-4)6-8-14)17(23-11(2)26)18(16)29-12(3)27/h5-8,15-19H,9H2,1-4H3,(H,22,25)(H,23,26)/t15-,16-,17-,18+,19+/m1/s1
InChIKeyAWOSMNCMWYJBJK-QQXKLLMISA-N
XLogP1.05
TPSA160.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 118040551
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 118040289
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxan-4-yl] acetate
CID 102536824
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124730680

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate (CID 118040299) is [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate is COc1ccc(O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
The InChIKey is AWOSMNCMWYJBJK-QQXKLLMISA-N. The full InChI is InChI=1S/C19H25N5O7/c1-10(25)22-16-15(9-21-24-20)31-19(30-14-7-5-13(28-4)6-8-14)17(23-11(2)26)18(16)29-12(3)27/h5-8,15-19H,9H2,1-4H3,(H,22,25)(H,23,26)/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate has a molecular weight of 435.44 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate is sourced from PubChem (CID 118040299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).