[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

C39H45N2O16P3 — CID 11961490

IUPAC[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
SMILESCCOP(=O)(CP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)CP(=O)(OCC)OCC
InChIInChI=1S/C39H45N2O16P3/c1-5-51-58(47,27-60(49,52-6-2)53-7-3)26-59(48,50-4)54-25-31-33(56-37(44)29-19-13-9-14-20-29)34(57-38(45)30-21-15-10-16-22-30)36(55-31)40-24-23-32(42)41(39(40)46)35(43)28-17-11-8-12-18-28/h8-24,31,33-34,36H,5-7,25-27H2,1-4H3/t31-,33-,34-,36-,58?,59?/m1/s1
InChIKeyPDOSKAQSIMZTHC-HQAFAMSRSA-N
MW890.71 g/mol
LogP6.40
Rot. Bonds20

About [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 11961490) has the molecular formula C39H45N2O16P3 and a molecular weight of 890.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID11961490
Molecular FormulaC39H45N2O16P3
Molecular Weight890.71 g/mol
Exact Mass890.20
IUPAC Name[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
SMILESCCOP(=O)(CP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)CP(=O)(OCC)OCC
InChIInChI=1S/C39H45N2O16P3/c1-5-51-58(47,27-60(49,52-6-2)53-7-3)26-59(48,50-4)54-25-31-33(56-37(44)29-19-13-9-14-20-29)34(57-38(45)30-21-15-10-16-22-30)36(55-31)40-24-23-32(42)41(39(40)46)35(43)28-17-11-8-12-18-28/h8-24,31,33-34,36H,5-7,25-27H2,1-4H3/t31-,33-,34-,36-,58?,59?/m1/s1
InChIKeyPDOSKAQSIMZTHC-HQAFAMSRSA-N
XLogP6.40
TPSA220.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.71
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 23255466
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate
CID 100824102
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
CID 54684285

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (CID 11961490) is [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is CCOP(=O)(CP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)CP(=O)(OCC)OCC.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The InChIKey is PDOSKAQSIMZTHC-HQAFAMSRSA-N. The full InChI is InChI=1S/C39H45N2O16P3/c1-5-51-58(47,27-60(49,52-6-2)53-7-3)26-59(48,50-4)54-25-31-33(56-37(44)29-19-13-9-14-20-29)34(57-38(45)30-21-15-10-16-22-30)36(55-31)40-24-23-32(42)41(39(40)46)35(43)28-17-11-8-12-18-28/h8-24,31,33-34,36H,5-7,25-27H2,1-4H3/t31-,33-,34-,36-,58?,59?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 890.71 g/mol, XLogP of 6.40, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 11961490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).