[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate

C18H20N4O8 — CID 102349025

IUPAC[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@H](C(=O)Nc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H20N4O8/c1-9(23)27-13-14(28-10(2)24)16(29-11(3)25)18(21-22-19)30-15(13)17(26)20-12-7-5-4-6-8-12/h4-8,13-16,18H,1-3H3,(H,20,26)/t13-,14-,15-,16+,18+/m0/s1
InChIKeyAZNRLCLBLRKRTJ-YXISZKLHSA-N
MW420.38 g/mol
LogP1.46
Rot. Bonds6

About [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate (PubChem CID 102349025) has the molecular formula C18H20N4O8 and a molecular weight of 420.38 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate
PubChem CID102349025
Molecular FormulaC18H20N4O8
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@H](C(=O)Nc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H20N4O8/c1-9(23)27-13-14(28-10(2)24)16(29-11(3)25)18(21-22-19)30-15(13)17(26)20-12-7-5-4-6-8-12/h4-8,13-16,18H,1-3H3,(H,20,26)/t13-,14-,15-,16+,18+/m0/s1
InChIKeyAZNRLCLBLRKRTJ-YXISZKLHSA-N
XLogP1.46
TPSA165.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate (CID 102349025) is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@H](C(=O)Nc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate?
The InChIKey is AZNRLCLBLRKRTJ-YXISZKLHSA-N. The full InChI is InChI=1S/C18H20N4O8/c1-9(23)27-13-14(28-10(2)24)16(29-11(3)25)18(21-22-19)30-15(13)17(26)20-12-7-5-4-6-8-12/h4-8,13-16,18H,1-3H3,(H,20,26)/t13-,14-,15-,16+,18+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate?
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate has a molecular weight of 420.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate is sourced from PubChem (CID 102349025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).