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

C24H24F3N2O9PS — CID 118294172

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

1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118294172) has the molecular formula C24H24F3N2O9PS and a molecular weight of 604.50 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 118294172
• Molecular Formula: C24H24F3N2O9PS
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.09
• IUPAC Name: 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2F)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H24F3N2O9PS/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(25)19(31)21(36-24)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-/m1/s1
• InChIKey: CKIZKBIMLNQUSF-OOICKAIWSA-N
• XLogP: 3.18
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 118294172) is 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(OP(=S)(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-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is CKIZKBIMLNQUSF-OOICKAIWSA-N. The full InChI is InChI=1S/C24H24F3N2O9PS/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(25)19(31)21(36-24)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-/m1/s1.

What are the key properties of 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 604.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118294172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).