methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate

C22H26N5O8P — CID 130288221

IUPACmethyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
SMILESCOC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(C)(=O)OC
InChIInChI=1S/C22H26N5O8P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-35-21(20(30)33-2)36(4,32)34-3/h5-9,12,14,21H,10-11,13H2,1-4H3
InChIKeyYQBCHGZODHQPDH-UHFFFAOYSA-N
MW519.45 g/mol
LogP0.72
Rot. Bonds10

About methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate

methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate (PubChem CID 130288221) has the molecular formula C22H26N5O8P and a molecular weight of 519.45 g/mol. Its IUPAC name is methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
PubChem CID130288221
Molecular FormulaC22H26N5O8P
Molecular Weight519.45 g/mol
Exact Mass519.15
IUPAC Namemethyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
SMILESCOC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(C)(=O)OC
InChIInChI=1S/C22H26N5O8P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-35-21(20(30)33-2)36(4,32)34-3/h5-9,12,14,21H,10-11,13H2,1-4H3
InChIKeyYQBCHGZODHQPDH-UHFFFAOYSA-N
XLogP0.72
TPSA153.61 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-Benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]propylphosphonic acid
CID 76317125
3-Benzoyl-1-[[1-(3-diethoxyphosphorylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-dione
CID 76331739
[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid
CID 118706912
Methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate
CID 130293876
3-Benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
CID 160699123
2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[Hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid
CID 132564587

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
The IUPAC name of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate (CID 130288221) is methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate.
What is the SMILES notation for methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
The canonical SMILES for methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate is COC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(C)(=O)OC.
What is the InChIKey of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
The InChIKey is YQBCHGZODHQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O8P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-35-21(20(30)33-2)36(4,32)34-3/h5-9,12,14,21H,10-11,13H2,1-4H3.
What are the key properties of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate has a molecular weight of 519.45 g/mol, XLogP of 0.72, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate is sourced from PubChem (CID 130288221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).