1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C41H40ClN4O9PS — CID 10898145

IUPAC1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)Oc2ccccc2Cl)(c2ccc(OC)cc2)c2cccc(Cn3ccnc3)c2)cc1
InChIInChI=1S/C41H40ClN4O9PS/c1-27-23-46(40(48)44-39(27)47)38-22-36(55-56(49,57)54-35-10-5-4-9-34(35)42)37(53-38)25-52-41(29-11-15-32(50-2)16-12-29,30-13-17-33(51-3)18-14-30)31-8-6-7-28(21-31)24-45-20-19-43-26-45/h4-21,23,26,36-38H,22,24-25H2,1-3H3,(H,49,57)(H,44,47,48)/t36-,37+,38+,56?/m0/s1
InChIKeyPWKMUSJSXITTSY-GHFFOPBTSA-N
MW831.28 g/mol
LogP6.74
Rot. Bonds15

About 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10898145) has the molecular formula C41H40ClN4O9PS and a molecular weight of 831.28 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10898145
Molecular FormulaC41H40ClN4O9PS
Molecular Weight831.28 g/mol
Exact Mass830.19
IUPAC Name1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)Oc2ccccc2Cl)(c2ccc(OC)cc2)c2cccc(Cn3ccnc3)c2)cc1
InChIInChI=1S/C41H40ClN4O9PS/c1-27-23-46(40(48)44-39(27)47)38-22-36(55-56(49,57)54-35-10-5-4-9-34(35)42)37(53-38)25-52-41(29-11-15-32(50-2)16-12-29,30-13-17-33(51-3)18-14-30)31-8-6-7-28(21-31)24-45-20-19-43-26-45/h4-21,23,26,36-38H,22,24-25H2,1-3H3,(H,49,57)(H,44,47,48)/t36-,37+,38+,56?/m0/s1
InChIKeyPWKMUSJSXITTSY-GHFFOPBTSA-N
XLogP6.74
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11136971
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
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
[(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
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101452171
3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide
CID 11115100
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
CID 102304763
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10898145) is 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)Oc2ccccc2Cl)(c2ccc(OC)cc2)c2cccc(Cn3ccnc3)c2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PWKMUSJSXITTSY-GHFFOPBTSA-N. The full InChI is InChI=1S/C41H40ClN4O9PS/c1-27-23-46(40(48)44-39(27)47)38-22-36(55-56(49,57)54-35-10-5-4-9-34(35)42)37(53-38)25-52-41(29-11-15-32(50-2)16-12-29,30-13-17-33(51-3)18-14-30)31-8-6-7-28(21-31)24-45-20-19-43-26-45/h4-21,23,26,36-38H,22,24-25H2,1-3H3,(H,49,57)(H,44,47,48)/t36-,37+,38+,56?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 831.28 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10898145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).