4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C24H25F3N3O8PS — CID 123660501

IUPAC4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(OP(=S)(OCC2(C(F)F)OC(n3ccc(N)nc3=O)C(F)C2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H25F3N3O8PS/c1-33-14-3-7-16(8-4-14)37-39(40,38-17-9-5-15(34-2)6-10-17)35-13-24(22(26)27)20(31)19(25)21(36-24)30-12-11-18(28)29-23(30)32/h3-12,19-22,31H,13H2,1-2H3,(H2,28,29,32)
InChIKeyWSRONSJRHSSNJT-UHFFFAOYSA-N
MW603.51 g/mol
LogP3.47
Rot. Bonds11

About 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 123660501) has the molecular formula C24H25F3N3O8PS and a molecular weight of 603.51 g/mol. Its IUPAC name is 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID123660501
Molecular FormulaC24H25F3N3O8PS
Molecular Weight603.51 g/mol
Exact Mass603.11
IUPAC Name4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(OP(=S)(OCC2(C(F)F)OC(n3ccc(N)nc3=O)C(F)C2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H25F3N3O8PS/c1-33-14-3-7-16(8-4-14)37-39(40,38-17-9-5-15(34-2)6-10-17)35-13-24(22(26)27)20(31)19(25)21(36-24)30-12-11-18(28)29-23(30)32/h3-12,19-22,31H,13H2,1-2H3,(H2,28,29,32)
InChIKeyWSRONSJRHSSNJT-UHFFFAOYSA-N
XLogP3.47
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
[(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
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
[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 147734127
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294184
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 118299604
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 118294172
2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136987260
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
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 118302318

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 123660501) is 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is COc1ccc(OP(=S)(OCC2(C(F)F)OC(n3ccc(N)nc3=O)C(F)C2O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is WSRONSJRHSSNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N3O8PS/c1-33-14-3-7-16(8-4-14)37-39(40,38-17-9-5-15(34-2)6-10-17)35-13-24(22(26)27)20(31)19(25)21(36-24)30-12-11-18(28)29-23(30)32/h3-12,19-22,31H,13H2,1-2H3,(H2,28,29,32).
What are the key properties of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 603.51 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123660501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).