[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate

C37H36ClN2O11P — CID 91321824

IUPAC[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@]2(O)OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36ClN2O11P/c1-24-22-40(35(42)39-34(24)41)33-21-36(43,51-52(44,45)50-31-12-8-7-11-30(31)38)32(49-33)23-48-37(25-9-5-4-6-10-25,26-13-17-28(46-2)18-14-26)27-15-19-29(47-3)20-16-27/h4-20,22,32-33,43H,21,23H2,1-3H3,(H,44,45)(H,39,41,42)/t32-,33-,36+/m1/s1
InChIKeyIWGATAHXTBACOL-CQXVEOKZSA-N
MW751.13 g/mol
LogP5.70
Rot. Bonds13

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate (PubChem CID 91321824) has the molecular formula C37H36ClN2O11P and a molecular weight of 751.13 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
PubChem CID91321824
Molecular FormulaC37H36ClN2O11P
Molecular Weight751.13 g/mol
Exact Mass750.17
IUPAC Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@]2(O)OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36ClN2O11P/c1-24-22-40(35(42)39-34(24)41)33-21-36(43,51-52(44,45)50-31-12-8-7-11-30(31)38)32(49-33)23-48-37(25-9-5-4-6-10-25,26-13-17-28(46-2)18-14-26)27-15-19-29(47-3)20-16-27/h4-20,22,32-33,43H,21,23H2,1-3H3,(H,44,45)(H,39,41,42)/t32-,33-,36+/m1/s1
InChIKeyIWGATAHXTBACOL-CQXVEOKZSA-N
XLogP5.70
TPSA167.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.13
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405114
1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405115
3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate
CID 10842484
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)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10652728
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (3,4-dichlorophenyl) hydrogen phosphate
CID 11768100
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
CID 153328112
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10975060
methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid
CID 10484057
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-(3,4,5-trioctadecoxybenzoyl)oxyacetic acid
CID 146302818

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate (CID 91321824) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@]2(O)OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate?
The InChIKey is IWGATAHXTBACOL-CQXVEOKZSA-N. The full InChI is InChI=1S/C37H36ClN2O11P/c1-24-22-40(35(42)39-34(24)41)33-21-36(43,51-52(44,45)50-31-12-8-7-11-30(31)38)32(49-33)23-48-37(25-9-5-4-6-10-25,26-13-17-28(46-2)18-14-26)27-15-19-29(47-3)20-16-27/h4-20,22,32-33,43H,21,23H2,1-3H3,(H,44,45)(H,39,41,42)/t32-,33-,36+/m1/s1.
What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate?
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate has a molecular weight of 751.13 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate is sourced from PubChem (CID 91321824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).