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

C25H26NO10P — CID 127025535

IUPAC[2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C25H26NO10P/c1-31-18-11-10-15(12-19(18)36-37(28,29)30)22-24(35-17-8-6-5-7-9-17)25(27)26(22)16-13-20(32-2)23(34-4)21(14-16)33-3/h5-14,22,24H,1-4H3,(H2,28,29,30)/t22-,24+/m1/s1
InChIKeyJTKRTJVNISFCEW-VWNXMTODSA-N
MW531.45 g/mol
LogP3.73
Rot. Bonds10

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

[2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate (PubChem CID 127025535) has the molecular formula C25H26NO10P and a molecular weight of 531.45 g/mol. Its IUPAC name is [2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
PubChem CID127025535
Molecular FormulaC25H26NO10P
Molecular Weight531.45 g/mol
Exact Mass531.13
IUPAC Name[2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C25H26NO10P/c1-31-18-11-10-15(12-19(18)36-37(28,29)30)22-24(35-17-8-6-5-7-9-17)25(27)26(22)16-13-20(32-2)23(34-4)21(14-16)33-3/h5-14,22,24H,1-4H3,(H2,28,29,30)/t22-,24+/m1/s1
InChIKeyJTKRTJVNISFCEW-VWNXMTODSA-N
XLogP3.73
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate (CID 127025535) is [2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-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-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate is COc1ccc([C@@H]2[C@H](Oc3ccccc3)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-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
The InChIKey is JTKRTJVNISFCEW-VWNXMTODSA-N. The full InChI is InChI=1S/C25H26NO10P/c1-31-18-11-10-15(12-19(18)36-37(28,29)30)22-24(35-17-8-6-5-7-9-17)25(27)26(22)16-13-20(32-2)23(34-4)21(14-16)33-3/h5-14,22,24H,1-4H3,(H2,28,29,30)/t22-,24+/m1/s1.
What are the key properties of [2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate?
[2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate has a molecular weight of 531.45 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 127025535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).