[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate

C25H26NO9P — CID 71109466

IUPAC[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C25H26NO9P/c1-31-18-11-10-16(12-19(18)35-36(28,29)30)23-22(15-8-6-5-7-9-15)25(27)26(23)17-13-20(32-2)24(34-4)21(14-17)33-3/h5-14,22-23H,1-4H3,(H2,28,29,30)/t22-,23-/m0/s1
InChIKeyMEKKSAYXENWEGZ-GOTSBHOMSA-N
MW515.46 g/mol
LogP4.06
Rot. Bonds9

About [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate

[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate (PubChem CID 71109466) has the molecular formula C25H26NO9P and a molecular weight of 515.46 g/mol. Its IUPAC name is [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
PubChem CID71109466
Molecular FormulaC25H26NO9P
Molecular Weight515.46 g/mol
Exact Mass515.13
IUPAC Name[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C25H26NO9P/c1-31-18-11-10-16(12-19(18)35-36(28,29)30)23-22(15-8-6-5-7-9-15)25(27)26(23)17-13-20(32-2)24(34-4)21(14-17)33-3/h5-14,22-23H,1-4H3,(H2,28,29,30)/t22-,23-/m0/s1
InChIKeyMEKKSAYXENWEGZ-GOTSBHOMSA-N
XLogP4.06
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate (CID 71109466) is [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate is COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.
What is the InChIKey of [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
The InChIKey is MEKKSAYXENWEGZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26NO9P/c1-31-18-11-10-16(12-19(18)35-36(28,29)30)23-22(15-8-6-5-7-9-15)25(27)26(23)17-13-20(32-2)24(34-4)21(14-17)33-3/h5-14,22-23H,1-4H3,(H2,28,29,30)/t22-,23-/m0/s1.
What are the key properties of [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate has a molecular weight of 515.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 71109466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).