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

C24H24ClF3N3O8PS — CID 118302469

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

4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one (PubChem CID 118302469) has the molecular formula C24H24ClF3N3O8PS and a molecular weight of 637.96 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
• PubChem CID: 118302469
• Molecular Formula: C24H24ClF3N3O8PS
• Molecular Weight: 637.96 g/mol
• Exact Mass: 637.07
• IUPAC Name: 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
• SMILES: COc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@H](O)[C@H]2F)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H24ClF3N3O8PS/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(27)28)19(26)18(32)21(37-24)31-11-17(25)20(29)30-23(31)33/h3-11,18-19,21-22,32H,12H2,1-2H3,(H2,29,30,33)/t18-,19-,21-,24-/m1/s1
• InChIKey: LNJAOAWRCHKMRO-ISQLDUATSA-N
• XLogP: 4.13
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.96
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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) is 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one.

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

The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one is COc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@H](O)[C@H]2F)Oc2ccc(OC)cc2)cc1.

What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one?

The InChIKey is LNJAOAWRCHKMRO-ISQLDUATSA-N. The full InChI is InChI=1S/C24H24ClF3N3O8PS/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(27)28)19(26)18(32)21(37-24)31-11-17(25)20(29)30-23(31)33/h3-11,18-19,21-22,32H,12H2,1-2H3,(H2,29,30,33)/t18-,19-,21-,24-/m1/s1.

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

4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one has a molecular weight of 637.96 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one is sourced from PubChem (CID 118302469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).