[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid

C38H37N2O9P — CID 102260396

IUPAC[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(C(=O)c4ccccc4)c3=O)C[C@@H]2OPO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H37N2O9P/c1-25-23-39(37(43)40(35(25)41)36(42)26-10-6-4-7-11-26)34-22-32(49-50-44)33(48-34)24-47-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-21,23,32-34,44,50H,22,24H2,1-3H3/t32-,33+,34+/m0/s1
InChIKeyMZMBRSAFXWVFCI-LBFZIJHGSA-N
MW696.69 g/mol
LogP5.21
Rot. Bonds12

About [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid (PubChem CID 102260396) has the molecular formula C38H37N2O9P and a molecular weight of 696.69 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid
PubChem CID102260396
Molecular FormulaC38H37N2O9P
Molecular Weight696.69 g/mol
Exact Mass696.22
IUPAC Name[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(C(=O)c4ccccc4)c3=O)C[C@@H]2OPO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H37N2O9P/c1-25-23-39(37(43)40(35(25)41)36(42)26-10-6-4-7-11-26)34-22-32(49-50-44)33(48-34)24-47-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-21,23,32-34,44,50H,22,24H2,1-3H3/t32-,33+,34+/m0/s1
InChIKeyMZMBRSAFXWVFCI-LBFZIJHGSA-N
XLogP5.21
TPSA127.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate
CID 14778879
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 177418348
methyl 2-[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 101194730
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 169436556
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid?
The IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid (CID 102260396) is [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid.
What is the SMILES notation for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid?
The canonical SMILES for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(C(=O)c4ccccc4)c3=O)C[C@@H]2OPO)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid?
The InChIKey is MZMBRSAFXWVFCI-LBFZIJHGSA-N. The full InChI is InChI=1S/C38H37N2O9P/c1-25-23-39(37(43)40(35(25)41)36(42)26-10-6-4-7-11-26)34-22-32(49-50-44)33(48-34)24-47-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-21,23,32-34,44,50H,22,24H2,1-3H3/t32-,33+,34+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid?
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid has a molecular weight of 696.69 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid is sourced from PubChem (CID 102260396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).