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

C65H98N6O41P2 — CID 158857336

IUPACdiethyl 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
SMILESC=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(OCC(COCOC(C)=O)(C(=O)OCC)C(=O)OCC)OCC(COCOC(C)=O)(C(=O)OCC)C(=O)OCC)O1.CCOC(=O)C(COC(C)=O)(COP(=O)(OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C35H53N2O21P.C30H45N4O20P/c1-9-49-30(42)34(31(43)50-10-2,16-47-20-53-24(7)38)18-56-59(46,55-15-27-26(40)13-28(58-27)37-14-22(5)29(41)36-23(37)6)57-19-35(32(44)51-11-3,33(45)52-12-4)17-48-21-54-25(8)39;1-7-45-25(40)29(12-49-17(5)35,26(41)46-8-2)14-52-55(44,53-15-30(13-50-18(6)36,27(42)47-9-3)28(43)48-10-4)51-11-19-20(37)21(38)24(54-19)34-16-32-23(33-34)22(31)39/h14,26-28,40H,6,9-13,15-21H2,1-5,7-8H3,(H,36,41);16,19-21,24,37-38H,7-15H2,1-6H3,(H2,31,39)/t26?,27-,28-;/m1./s1
InChIKeyJAFJQQSHNGERQM-VOGQQCQUSA-N
MW1681.45 g/mol
LogP-0.77
Rot. Bonds49

About 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

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 (PubChem CID 158857336) has the molecular formula C65H98N6O41P2 and a molecular weight of 1681.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID158857336
Molecular FormulaC65H98N6O41P2
Molecular Weight1681.45 g/mol
Exact Mass1680.52
IUPAC Namediethyl 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
SMILESC=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(OCC(COCOC(C)=O)(C(=O)OCC)C(=O)OCC)OCC(COCOC(C)=O)(C(=O)OCC)C(=O)OCC)O1.CCOC(=O)C(COC(C)=O)(COP(=O)(OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C35H53N2O21P.C30H45N4O20P/c1-9-49-30(42)34(31(43)50-10-2,16-47-20-53-24(7)38)18-56-59(46,55-15-27-26(40)13-28(58-27)37-14-22(5)29(41)36-23(37)6)57-19-35(32(44)51-11-3,33(45)52-12-4)17-48-21-54-25(8)39;1-7-45-25(40)29(12-49-17(5)35,26(41)46-8-2)14-52-55(44,53-15-30(13-50-18(6)36,27(42)47-9-3)28(43)48-10-4)51-11-19-20(37)21(38)24(54-19)34-16-32-23(33-34)22(31)39/h14,26-28,40H,6,9-13,15-21H2,1-5,7-8H3,(H,36,41);16,19-21,24,37-38H,7-15H2,1-6H3,(H2,31,39)/t26?,27-,28-;/m1./s1
InChIKeyJAFJQQSHNGERQM-VOGQQCQUSA-N
XLogP-0.77
TPSA608.87 Ų
H-Bond Donors5
H-Bond Acceptors45
Rotatable Bonds49
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001681.45
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
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
diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate
CID 59492139
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 503875
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843181
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 90828589
[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 59047282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(OCC(COCOC(C)=O)(C(=O)OCC)C(=O)OCC)OCC(COCOC(C)=O)(C(=O)OCC)C(=O)OCC)O1.CCOC(=O)C(COC(C)=O)(COP(=O)(OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is JAFJQQSHNGERQM-VOGQQCQUSA-N. The full InChI is InChI=1S/C35H53N2O21P.C30H45N4O20P/c1-9-49-30(42)34(31(43)50-10-2,16-47-20-53-24(7)38)18-56-59(46,55-15-27-26(40)13-28(58-27)37-14-22(5)29(41)36-23(37)6)57-19-35(32(44)51-11-3,33(45)52-12-4)17-48-21-54-25(8)39;1-7-45-25(40)29(12-49-17(5)35,26(41)46-8-2)14-52-55(44,53-15-30(13-50-18(6)36,27(42)47-9-3)28(43)48-10-4)51-11-19-20(37)21(38)24(54-19)34-16-32-23(33-34)22(31)39/h14,26-28,40H,6,9-13,15-21H2,1-5,7-8H3,(H,36,41);16,19-21,24,37-38H,7-15H2,1-6H3,(H2,31,39)/t26?,27-,28-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 1681.45 g/mol, XLogP of -0.77, 49 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158857336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).