[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate

C46H54N3O12P — CID 54758074

IUPAC[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate
SMILESCOc1ccc(C(O[C@H]2[C@@H](OCOCOC(=O)c3ccccc3)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H54N3O12P/c1-31(2)49(32(3)4)62(55-7)59-28-39-41(42(43(60-39)48-27-26-40(50)47-45(48)52)57-29-56-30-58-44(51)33-14-10-8-11-15-33)61-46(34-16-12-9-13-17-34,35-18-22-37(53-5)23-19-35)36-20-24-38(54-6)25-21-36/h8-27,31-32,39,41-43H,28-30H2,1-7H3,(H,47,50,52)/t39-,41-,42-,43-,62?/m1/s1
InChIKeyKUKWFHIMTSBIIP-TYYNOMDCSA-N
MW871.92 g/mol
LogP7.01
Rot. Bonds21

About [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate

[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate (PubChem CID 54758074) has the molecular formula C46H54N3O12P and a molecular weight of 871.92 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate
PubChem CID54758074
Molecular FormulaC46H54N3O12P
Molecular Weight871.92 g/mol
Exact Mass871.34
IUPAC Name[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate
SMILESCOc1ccc(C(O[C@H]2[C@@H](OCOCOC(=O)c3ccccc3)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H54N3O12P/c1-31(2)49(32(3)4)62(55-7)59-28-39-41(42(43(60-39)48-27-26-40(50)47-45(48)52)57-29-56-30-58-44(51)33-14-10-8-11-15-33)61-46(34-16-12-9-13-17-34,35-18-22-37(53-5)23-19-35)36-20-24-38(54-6)25-21-36/h8-27,31-32,39,41-43H,28-30H2,1-7H3,(H,47,50,52)/t39-,41-,42-,43-,62?/m1/s1
InChIKeyKUKWFHIMTSBIIP-TYYNOMDCSA-N
XLogP7.01
TPSA158.24 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.92
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate (CID 54758074) is [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate is COc1ccc(C(O[C@H]2[C@@H](OCOCOC(=O)c3ccccc3)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate?
The InChIKey is KUKWFHIMTSBIIP-TYYNOMDCSA-N. The full InChI is InChI=1S/C46H54N3O12P/c1-31(2)49(32(3)4)62(55-7)59-28-39-41(42(43(60-39)48-27-26-40(50)47-45(48)52)57-29-56-30-58-44(51)33-14-10-8-11-15-33)61-46(34-16-12-9-13-17-34,35-18-22-37(53-5)23-19-35)36-20-24-38(54-6)25-21-36/h8-27,31-32,39,41-43H,28-30H2,1-7H3,(H,47,50,52)/t39-,41-,42-,43-,62?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate?
[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate has a molecular weight of 871.92 g/mol, XLogP of 7.01, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]oxolan-3-yl]oxymethoxymethyl benzoate is sourced from PubChem (CID 54758074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).