benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C32H30N2O20P4-4 — CID 58989465

IUPACbenzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCc1cccc(C(=O)OC2[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc3ccccc3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2OC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C32H34N2O20P4/c1-20-8-6-12-23(16-20)30(36)50-27-25(49-29(34-15-14-26(35)33-32(34)38)28(27)51-31(37)24-13-7-9-21(2)17-24)19-48-56(41,42)53-58(45,46)54-57(43,44)52-55(39,40)47-18-22-10-4-3-5-11-22/h3-17,25,27-29H,18-19H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,33,35,38)/p-4/t25-,27?,28+,29-/m1/s1
InChIKeyJCSTWENKUXCKFF-BHZNCEKPSA-J
MW886.48 g/mol
LogP1.66
Rot. Bonds17

About benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 58989465) has the molecular formula C32H30N2O20P4-4 and a molecular weight of 886.48 g/mol. Its IUPAC name is benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Namebenzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID58989465
Molecular FormulaC32H30N2O20P4-4
Molecular Weight886.48 g/mol
Exact Mass886.04
IUPAC Namebenzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCc1cccc(C(=O)OC2[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc3ccccc3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2OC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C32H34N2O20P4/c1-20-8-6-12-23(16-20)30(36)50-27-25(49-29(34-15-14-26(35)33-32(34)38)28(27)51-31(37)24-13-7-9-21(2)17-24)19-48-56(41,42)53-58(45,46)54-57(43,44)52-55(39,40)47-18-22-10-4-3-5-11-22/h3-17,25,27-29H,18-19H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,33,35,38)/p-4/t25-,27?,28+,29-/m1/s1
InChIKeyJCSTWENKUXCKFF-BHZNCEKPSA-J
XLogP1.66
TPSA323.36 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate
CID 10962532
[(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,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate
CID 58989323
[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] phosphate
CID 23241814
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 10312454
tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate
CID 90488893
tetralithium;[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 138454064
[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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate
CID 25203283
[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
CID 142801236

Frequently Asked Questions

What is the IUPAC name of benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 58989465) is benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is Cc1cccc(C(=O)OC2[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc3ccccc3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2OC(=O)c2cccc(C)c2)c1.
What is the InChIKey of benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is JCSTWENKUXCKFF-BHZNCEKPSA-J. The full InChI is InChI=1S/C32H34N2O20P4/c1-20-8-6-12-23(16-20)30(36)50-27-25(49-29(34-15-14-26(35)33-32(34)38)28(27)51-31(37)24-13-7-9-21(2)17-24)19-48-56(41,42)53-58(45,46)54-57(43,44)52-55(39,40)47-18-22-10-4-3-5-11-22/h3-17,25,27-29H,18-19H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,33,35,38)/p-4/t25-,27?,28+,29-/m1/s1.
What are the key properties of benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 886.48 g/mol, XLogP of 1.66, 17 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[(3-methylbenzoyl)oxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 58989465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).