diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate

C32H49N4O18P — CID 59492128

IUPACdiethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
SMILESCCOC(=O)C(COC(C)=O)(COP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(C)C1C)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C32H49N4O18P/c1-9-45-27(40)31(14-49-21(7)37,28(41)46-10-2)16-52-55(44,53-17-32(15-50-22(8)38,29(42)47-11-3)30(43)48-12-4)51-13-23-19(5)20(6)26(54-23)36-18-34-25(35-36)24(33)39/h18-20,23,26H,9-17H2,1-8H3,(H2,33,39)/t19?,20?,23-,26-/m1/s1
InChIKeyKRHRGTWAQWAJPJ-ARYDLPKYSA-N
MW808.73 g/mol
LogP1.06
Rot. Bonds23

About diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate

diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate (PubChem CID 59492128) has the molecular formula C32H49N4O18P and a molecular weight of 808.73 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
PubChem CID59492128
Molecular FormulaC32H49N4O18P
Molecular Weight808.73 g/mol
Exact Mass808.28
IUPAC Namediethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
SMILESCCOC(=O)C(COC(C)=O)(COP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(C)C1C)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C32H49N4O18P/c1-9-45-27(40)31(14-49-21(7)37,28(41)46-10-2)16-52-55(44,53-17-32(15-50-22(8)38,29(42)47-11-3)30(43)48-12-4)51-13-23-19(5)20(6)26(54-23)36-18-34-25(35-36)24(33)39/h18-20,23,26H,9-17H2,1-8H3,(H2,33,39)/t19?,20?,23-,26-/m1/s1
InChIKeyKRHRGTWAQWAJPJ-ARYDLPKYSA-N
XLogP1.06
TPSA285.59 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.73
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate with MolForge

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Related Compounds

[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
diethyl 2-(acetyloxymethoxymethyl)-2-[[[2-(acetyloxymethoxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate;diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
CID 158857336
1-[(2R,3R)-5-(methoxymethyl)-3,4-dimethyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 59892685
diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate
CID 59492139
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843181
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 146511071
1-[(3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481932
1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843169

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate?
The IUPAC name of diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate (CID 59492128) is diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate.
What is the SMILES notation for diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate?
The canonical SMILES for diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate is CCOC(=O)C(COC(C)=O)(COP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(C)C1C)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate?
The InChIKey is KRHRGTWAQWAJPJ-ARYDLPKYSA-N. The full InChI is InChI=1S/C32H49N4O18P/c1-9-45-27(40)31(14-49-21(7)37,28(41)46-10-2)16-52-55(44,53-17-32(15-50-22(8)38,29(42)47-11-3)30(43)48-12-4)51-13-23-19(5)20(6)26(54-23)36-18-34-25(35-36)24(33)39/h18-20,23,26H,9-17H2,1-8H3,(H2,33,39)/t19?,20?,23-,26-/m1/s1.
What are the key properties of diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate?
diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate has a molecular weight of 808.73 g/mol, XLogP of 1.06, 23 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate is sourced from PubChem (CID 59492128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).