methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate

C21H28N3O7P — CID 25154006

IUPACmethyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCCOP(=O)(/C=C/[C@@H]1C[C@@H](OCc2ccccc2)[C@H](n2cnc(C(=O)OC)n2)O1)OCC
InChIInChI=1S/C21H28N3O7P/c1-4-29-32(26,30-5-2)12-11-17-13-18(28-14-16-9-7-6-8-10-16)20(31-17)24-15-22-19(23-24)21(25)27-3/h6-12,15,17-18,20H,4-5,13-14H2,1-3H3/b12-11+/t17-,18-,20-/m1/s1
InChIKeyUSRATFFFYMAWDC-MBKDTXBISA-N
MW465.44 g/mol
LogP3.72
Rot. Bonds11

About methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 25154006) has the molecular formula C21H28N3O7P and a molecular weight of 465.44 g/mol. Its IUPAC name is methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate
PubChem CID25154006
Molecular FormulaC21H28N3O7P
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Namemethyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCCOP(=O)(/C=C/[C@@H]1C[C@@H](OCc2ccccc2)[C@H](n2cnc(C(=O)OC)n2)O1)OCC
InChIInChI=1S/C21H28N3O7P/c1-4-29-32(26,30-5-2)12-11-17-13-18(28-14-16-9-7-6-8-10-16)20(31-17)24-15-22-19(23-24)21(25)27-3/h6-12,15,17-18,20H,4-5,13-14H2,1-3H3/b12-11+/t17-,18-,20-/m1/s1
InChIKeyUSRATFFFYMAWDC-MBKDTXBISA-N
XLogP3.72
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 59289254
[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25154003
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
CID 11411021
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 59289252
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
CID 102400274
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate (CID 25154006) is methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate is CCOP(=O)(/C=C/[C@@H]1C[C@@H](OCc2ccccc2)[C@H](n2cnc(C(=O)OC)n2)O1)OCC.
What is the InChIKey of methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is USRATFFFYMAWDC-MBKDTXBISA-N. The full InChI is InChI=1S/C21H28N3O7P/c1-4-29-32(26,30-5-2)12-11-17-13-18(28-14-16-9-7-6-8-10-16)20(31-17)24-15-22-19(23-24)21(25)27-3/h6-12,15,17-18,20H,4-5,13-14H2,1-3H3/b12-11+/t17-,18-,20-/m1/s1.
What are the key properties of methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 465.44 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 25154006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).