[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate

C75H90N6O34P2 — CID 162227309

IUPAC[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1OP(=O)(OCCOCCOCCOC)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.CC[C@H]1O[C@@H](n2ccc(=O)n(CCOCCOCCOC)c2=O)C(OC(=O)c2ccccc2)C1OP(=O)(Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1)OC(C)C
InChIInChI=1S/C39H48N3O17P.C36H42N3O17P/c1-5-30-34(59-60(49,57-26(2)3)58-29-13-11-27(12-14-29)25-53-39(48)56-42-32(44)15-16-33(42)45)35(55-37(46)28-9-7-6-8-10-28)36(54-30)41-18-17-31(43)40(38(41)47)19-20-51-23-24-52-22-21-50-4;1-3-27-31(32(53-34(43)25-7-5-4-6-8-25)33(52-27)38-16-15-28(40)37-35(38)44)56-57(46,51-22-21-49-20-19-48-18-17-47-2)55-26-11-9-24(10-12-26)23-50-36(45)54-39-29(41)13-14-30(39)42/h6-14,17-18,26,30,34-36H,5,15-16,19-25H2,1-4H3;4-12,15-16,27,31-33H,3,13-14,17-23H2,1-2H3,(H,37,40,44)/t30-,34?,35?,36-,60?;27-,31?,32?,33-,57?/m11/s1
InChIKeyZUXVIFIKPFVXEA-PBTNAZLOSA-N
MW1681.50 g/mol
LogP6.99
Rot. Bonds43

About [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate

[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate (PubChem CID 162227309) has the molecular formula C75H90N6O34P2 and a molecular weight of 1681.50 g/mol. Its IUPAC name is [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate
PubChem CID162227309
Molecular FormulaC75H90N6O34P2
Molecular Weight1681.50 g/mol
Exact Mass1680.50
IUPAC Name[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1OP(=O)(OCCOCCOCCOC)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.CC[C@H]1O[C@@H](n2ccc(=O)n(CCOCCOCCOC)c2=O)C(OC(=O)c2ccccc2)C1OP(=O)(Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1)OC(C)C
InChIInChI=1S/C39H48N3O17P.C36H42N3O17P/c1-5-30-34(59-60(49,57-26(2)3)58-29-13-11-27(12-14-29)25-53-39(48)56-42-32(44)15-16-33(42)45)35(55-37(46)28-9-7-6-8-10-28)36(54-30)41-18-17-31(43)40(38(41)47)19-20-51-23-24-52-22-21-50-4;1-3-27-31(32(53-34(43)25-7-5-4-6-8-25)33(52-27)38-16-15-28(40)37-35(38)44)56-57(46,51-22-21-49-20-19-48-18-17-47-2)55-26-11-9-24(10-12-26)23-50-36(45)54-39-29(41)13-14-30(39)42/h6-14,17-18,26,30,34-36H,5,15-16,19-25H2,1-4H3;4-12,15-16,27,31-33H,3,13-14,17-23H2,1-2H3,(H,37,40,44)/t30-,34?,35?,36-,60?;27-,31?,32?,33-,57?/m11/s1
InChIKeyZUXVIFIKPFVXEA-PBTNAZLOSA-N
XLogP6.99
TPSA460.64 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds43
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.50
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

[4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate
CID 170277592
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 10312454
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 21059425
[(2R,4S,5R)-4-acetyloxy-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate;azane;2-bromoethylbenzene;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione;methanol;yttrium
CID 165063704
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
[4-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl N-methylcarbamate;tungsten
CID 158415802
[(2R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(phenyl)phosphoryl]oxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,5R)-3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethoxy-methoxyphosphoryl]oxy-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[2-ethoxycarbonyloxyethoxy(methoxy)phosphoryl]oxy-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate;ethane-1,2-diol;methane;methanol
CID 158479974

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate (CID 162227309) is [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1OP(=O)(OCCOCCOCCOC)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.CC[C@H]1O[C@@H](n2ccc(=O)n(CCOCCOCCOC)c2=O)C(OC(=O)c2ccccc2)C1OP(=O)(Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1)OC(C)C.
What is the InChIKey of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate?
The InChIKey is ZUXVIFIKPFVXEA-PBTNAZLOSA-N. The full InChI is InChI=1S/C39H48N3O17P.C36H42N3O17P/c1-5-30-34(59-60(49,57-26(2)3)58-29-13-11-27(12-14-29)25-53-39(48)56-42-32(44)15-16-33(42)45)35(55-37(46)28-9-7-6-8-10-28)36(54-30)41-18-17-31(43)40(38(41)47)19-20-51-23-24-52-22-21-50-4;1-3-27-31(32(53-34(43)25-7-5-4-6-8-25)33(52-27)38-16-15-28(40)37-35(38)44)56-57(46,51-22-21-49-20-19-48-18-17-47-2)55-26-11-9-24(10-12-26)23-50-36(45)54-39-29(41)13-14-30(39)42/h6-14,17-18,26,30,34-36H,5,15-16,19-25H2,1-4H3;4-12,15-16,27,31-33H,3,13-14,17-23H2,1-2H3,(H,37,40,44)/t30-,34?,35?,36-,60?;27-,31?,32?,33-,57?/m11/s1.
What are the key properties of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate?
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate has a molecular weight of 1681.50 g/mol, XLogP of 6.99, 43 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phosphoryl]oxy-5-ethyloxolan-3-yl] benzoate;[(2R,5R)-4-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]-propan-2-yloxyphosphoryl]oxy-5-ethyl-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 162227309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).