1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione

C24H24ClF2N2O10PS — CID 118302318

IUPAC1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
SMILESCOc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24ClF2N2O10PS/c1-34-13-3-7-15(8-4-13)38-40(41,39-16-9-5-14(35-2)6-10-16)36-12-24(22(26)27)19(31)18(30)21(37-24)29-11-17(25)20(32)28-23(29)33/h3-11,18-19,21-22,30-31H,12H2,1-2H3,(H,28,32,33)/t18-,19-,21+,24+/m0/s1
InChIKeyMOQAXUXGGLJIBX-JGUFOIBDSA-N
MW636.95 g/mol
LogP2.86
Rot. Bonds11

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

1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione (PubChem CID 118302318) has the molecular formula C24H24ClF2N2O10PS and a molecular weight of 636.95 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
PubChem CID118302318
Molecular FormulaC24H24ClF2N2O10PS
Molecular Weight636.95 g/mol
Exact Mass636.05
IUPAC Name1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
SMILESCOc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24ClF2N2O10PS/c1-34-13-3-7-15(8-4-13)38-40(41,39-16-9-5-14(35-2)6-10-16)36-12-24(22(26)27)19(31)18(30)21(37-24)29-11-17(25)20(32)28-23(29)33/h3-11,18-19,21-22,30-31H,12H2,1-2H3,(H,28,32,33)/t18-,19-,21+,24+/m0/s1
InChIKeyMOQAXUXGGLJIBX-JGUFOIBDSA-N
XLogP2.86
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.95
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate
CID 44627805
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 53309103
[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 5272838
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxy-sulfanylidenephosphanium
CID 90254287
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 90254338
1-[(2R,3R,5S)-5-fluoro-3,4-dihydroxy-3-methyl-5-[(methylidene-phenoxy-sulfanyl-lambda5-phosphanyl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 117802066
Bis(4-methoxyphenyl) 2'-deoxy-4'-C-(difluoromethyl)-2',2',5-trifluoro-5'-uridylate
CID 118294145
[(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294147
Bis(4-methoxyphenyl) 2'-deoxy-4'-C-(difluoromethyl)-2',5-difluoro-5'-uridylate
CID 118294153
[(2S,5S)-2-(difluoromethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294155
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
1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 118294163

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione (CID 118302318) is 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione is COc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The InChIKey is MOQAXUXGGLJIBX-JGUFOIBDSA-N. The full InChI is InChI=1S/C24H24ClF2N2O10PS/c1-34-13-3-7-15(8-4-13)38-40(41,39-16-9-5-14(35-2)6-10-16)36-12-24(22(26)27)19(31)18(30)21(37-24)29-11-17(25)20(32)28-23(29)33/h3-11,18-19,21-22,30-31H,12H2,1-2H3,(H,28,32,33)/t18-,19-,21+,24+/m0/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione has a molecular weight of 636.95 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 118302318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).