1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C24H22F5N2O9PS — CID 118294377

IUPAC1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(OP(=S)(OC[C@]2(C(F)F)O[C@H](n3cc(F)c(=O)[nH]c3=O)C(O)C2(F)F)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22F5N2O9PS/c1-35-13-3-7-15(8-4-13)39-41(42,40-16-9-5-14(36-2)6-10-16)37-12-23(21(26)27)24(28,29)18(32)20(38-23)31-11-17(25)19(33)30-22(31)34/h3-11,18,20-21,32H,12H2,1-2H3,(H,30,33,34)/t18?,20-,23+/m0/s1
InChIKeyGPNJQYGIOOLQCO-KTCLZCMPSA-N
MW640.48 g/mol
LogP3.62
Rot. Bonds11

About 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 118294377) has the molecular formula C24H22F5N2O9PS and a molecular weight of 640.48 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID118294377
Molecular FormulaC24H22F5N2O9PS
Molecular Weight640.48 g/mol
Exact Mass640.07
IUPAC Name1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(OP(=S)(OC[C@]2(C(F)F)O[C@H](n3cc(F)c(=O)[nH]c3=O)C(O)C2(F)F)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22F5N2O9PS/c1-35-13-3-7-15(8-4-13)39-41(42,40-16-9-5-14(36-2)6-10-16)37-12-23(21(26)27)24(28,29)18(32)20(38-23)31-11-17(25)19(33)30-22(31)34/h3-11,18,20-21,32H,12H2,1-2H3,(H,30,33,34)/t18?,20-,23+/m0/s1
InChIKeyGPNJQYGIOOLQCO-KTCLZCMPSA-N
XLogP3.62
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 118302318
propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 118302487
[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 123297565
[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302433
[2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 123441081
propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118302485
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 118294172
[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302239
propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 123216956
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 123770944
4-amino-1-[(2R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118294340
4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 118294399

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 118294377) is 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is COc1ccc(OP(=S)(OC[C@]2(C(F)F)O[C@H](n3cc(F)c(=O)[nH]c3=O)C(O)C2(F)F)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is GPNJQYGIOOLQCO-KTCLZCMPSA-N. The full InChI is InChI=1S/C24H22F5N2O9PS/c1-35-13-3-7-15(8-4-13)39-41(42,40-16-9-5-14(36-2)6-10-16)37-12-23(21(26)27)24(28,29)18(32)20(38-23)31-11-17(25)19(33)30-22(31)34/h3-11,18,20-21,32H,12H2,1-2H3,(H,30,33,34)/t18?,20-,23+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 640.48 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 118294377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).