2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid

C28H32FN9O7 — CID 175781460

IUPAC2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid
SMILES[N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CC(=O)O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H32FN9O7/c29-23-26(42-14-16-7-3-1-4-8-16)21(13-33-36-30)44-28(27(23)43-15-17-9-5-2-6-10-17)45-25-20(35-38-32)12-19(34-37-31)18(24(25)41)11-22(39)40/h1-10,18-21,23-28,41H,11-15H2,(H,39,40)/t18-,19+,20-,21+,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyWHYKGXVGOIIWEP-WDMOSAQASA-N
MW625.62 g/mol
LogP5.13
Rot. Bonds14

About 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid

2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid (PubChem CID 175781460) has the molecular formula C28H32FN9O7 and a molecular weight of 625.62 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid
PubChem CID175781460
Molecular FormulaC28H32FN9O7
Molecular Weight625.62 g/mol
Exact Mass625.24
IUPAC Name2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid
SMILES[N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CC(=O)O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H32FN9O7/c29-23-26(42-14-16-7-3-1-4-8-16)21(13-33-36-30)44-28(27(23)43-15-17-9-5-2-6-10-17)45-25-20(35-38-32)12-19(34-37-31)18(24(25)41)11-22(39)40/h1-10,18-21,23-28,41H,11-15H2,(H,39,40)/t18-,19+,20-,21+,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyWHYKGXVGOIIWEP-WDMOSAQASA-N
XLogP5.13
TPSA240.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid (CID 175781460) is 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid is [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CC(=O)O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](F)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid?
The InChIKey is WHYKGXVGOIIWEP-WDMOSAQASA-N. The full InChI is InChI=1S/C28H32FN9O7/c29-23-26(42-14-16-7-3-1-4-8-16)21(13-33-36-30)44-28(27(23)43-15-17-9-5-2-6-10-17)45-25-20(35-38-32)12-19(34-37-31)18(24(25)41)11-22(39)40/h1-10,18-21,23-28,41H,11-15H2,(H,39,40)/t18-,19+,20-,21+,23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid?
2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid has a molecular weight of 625.62 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 175781460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).