1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C24H24F3N2O10PS — CID 118294161

IUPAC1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(OSP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2F)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24F3N2O10PS/c1-34-14-3-7-16(8-4-14)38-40(33,41-39-17-9-5-15(35-2)6-10-17)36-13-24(22(26)27)20(25)19(31)21(37-24)29-12-11-18(30)28-23(29)32/h3-12,19-22,31H,13H2,1-2H3,(H,28,30,32)/t19-,20+,21-,24-,40?/m1/s1
InChIKeyURAXPKRFTGKONW-XKOVGEEKSA-N
MW620.50 g/mol
LogP3.72
Rot. Bonds12

About 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118294161) has the molecular formula C24H24F3N2O10PS and a molecular weight of 620.50 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID118294161
Molecular FormulaC24H24F3N2O10PS
Molecular Weight620.50 g/mol
Exact Mass620.08
IUPAC Name1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(OSP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2F)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24F3N2O10PS/c1-34-14-3-7-16(8-4-14)38-40(33,41-39-17-9-5-15(35-2)6-10-17)36-13-24(22(26)27)20(25)19(31)21(37-24)29-12-11-18(30)28-23(29)32/h3-12,19-22,31H,13H2,1-2H3,(H,28,30,32)/t19-,20+,21-,24-,40?/m1/s1
InChIKeyURAXPKRFTGKONW-XKOVGEEKSA-N
XLogP3.72
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 118294172
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294184
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294308
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118302598
[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 123297565
propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123731128
[(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
[(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
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
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302527
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 118302318
4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118302469

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 118294161) is 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(OSP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2F)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is URAXPKRFTGKONW-XKOVGEEKSA-N. The full InChI is InChI=1S/C24H24F3N2O10PS/c1-34-14-3-7-16(8-4-14)38-40(33,41-39-17-9-5-15(35-2)6-10-17)36-13-24(22(26)27)20(25)19(31)21(37-24)29-12-11-18(30)28-23(29)32/h3-12,19-22,31H,13H2,1-2H3,(H,28,30,32)/t19-,20+,21-,24-,40?/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 620.50 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118294161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).