(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate

C49H45Cl2N4O10P — CID 101087179

IUPAC(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate
SMILESCOc1ccc(-c2cnc(CCOP(=O)(Oc3cc(Cl)ccc3Cl)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc2)cc1
InChIInChI=1S/C49H45Cl2N4O10P/c1-32-30-55(48(57)54-47(32)56)46-27-43(44(63-46)31-61-49(35-10-6-4-7-11-35,36-12-8-5-9-13-36)37-16-21-40(60-3)22-17-37)65-66(58,64-42-26-38(50)18-23-41(42)51)62-25-24-45-52-28-34(29-53-45)33-14-19-39(59-2)20-15-33/h4-23,26,28-30,43-44,46H,24-25,27,31H2,1-3H3,(H,54,56,57)/t43-,44+,46+,66?/m0/s1
InChIKeyGUIFMEKQURLPLU-KAHFLQQKSA-N
MW951.80 g/mol
LogP9.75
Rot. Bonds18

About (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate

(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate (PubChem CID 101087179) has the molecular formula C49H45Cl2N4O10P and a molecular weight of 951.80 g/mol. Its IUPAC name is (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate
PubChem CID101087179
Molecular FormulaC49H45Cl2N4O10P
Molecular Weight951.80 g/mol
Exact Mass950.23
IUPAC Name(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate
SMILESCOc1ccc(-c2cnc(CCOP(=O)(Oc3cc(Cl)ccc3Cl)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc2)cc1
InChIInChI=1S/C49H45Cl2N4O10P/c1-32-30-55(48(57)54-47(32)56)46-27-43(44(63-46)31-61-49(35-10-6-4-7-11-35,36-12-8-5-9-13-36)37-16-21-40(60-3)22-17-37)65-66(58,64-42-26-38(50)18-23-41(42)51)62-25-24-45-52-28-34(29-53-45)33-14-19-39(59-2)20-15-33/h4-23,26,28-30,43-44,46H,24-25,27,31H2,1-3H3,(H,54,56,57)/t43-,44+,46+,66?/m0/s1
InChIKeyGUIFMEKQURLPLU-KAHFLQQKSA-N
XLogP9.75
TPSA162.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.80
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate?
The IUPAC name of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate (CID 101087179) is (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate.
What is the SMILES notation for (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate?
The canonical SMILES for (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate is COc1ccc(-c2cnc(CCOP(=O)(Oc3cc(Cl)ccc3Cl)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc2)cc1.
What is the InChIKey of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate?
The InChIKey is GUIFMEKQURLPLU-KAHFLQQKSA-N. The full InChI is InChI=1S/C49H45Cl2N4O10P/c1-32-30-55(48(57)54-47(32)56)46-27-43(44(63-46)31-61-49(35-10-6-4-7-11-35,36-12-8-5-9-13-36)37-16-21-40(60-3)22-17-37)65-66(58,64-42-26-38(50)18-23-41(42)51)62-25-24-45-52-28-34(29-53-45)33-14-19-39(59-2)20-15-33/h4-23,26,28-30,43-44,46H,24-25,27,31H2,1-3H3,(H,54,56,57)/t43-,44+,46+,66?/m0/s1.
What are the key properties of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate?
(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate has a molecular weight of 951.80 g/mol, XLogP of 9.75, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate is sourced from PubChem (CID 101087179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).