[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate

C33H45ClFN3O12PS+ — CID 135369592

About [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate

[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate (PubChem CID 135369592) has the molecular formula C33H45ClFN3O12PS+ and a molecular weight of 793.22 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate
• PubChem CID: 135369592
• Molecular Formula: C33H45ClFN3O12PS+
• Molecular Weight: 793.22 g/mol
• Exact Mass: 792.21
• IUPAC Name: [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate
• SMILES: CC(C)(C)OC(=O)O[C@H]1[C@H](F)[C@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)S[C@@H]1CO[P+]1(O)OCCC(c2cccc(Cl)c2)O1
• InChI: InChI=1S/C33H45ClFN3O12PS/c1-31(2,3)47-28(40)38(29(41)48-32(4,5)6)23-13-15-37(27(39)36-23)26-24(35)25(46-30(42)49-33(7,8)9)22(52-26)18-45-51(43)44-16-14-21(50-51)19-11-10-12-20(34)17-19/h10-13,15,17,21-22,24-26,43H,14,16,18H2,1-9H3/q+1/t21?,22-,24+,25-,26-,51?/m1/s1
• InChIKey: AFXIMYRSUUUCJK-HCTHSJJZSA-N
• XLogP: 7.71
• TPSA: 174.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.22
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate?

The IUPAC name of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate (CID 135369592) is [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate?

The canonical SMILES for [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate is CC(C)(C)OC(=O)O[C@H]1[C@H](F)[C@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)S[C@@H]1CO[P+]1(O)OCCC(c2cccc(Cl)c2)O1.

What is the InChIKey of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate?

The InChIKey is AFXIMYRSUUUCJK-HCTHSJJZSA-N. The full InChI is InChI=1S/C33H45ClFN3O12PS/c1-31(2,3)47-28(40)38(29(41)48-32(4,5)6)23-13-15-37(27(39)36-23)26-24(35)25(46-30(42)49-33(7,8)9)22(52-26)18-45-51(43)44-16-14-21(50-51)19-11-10-12-20(34)17-19/h10-13,15,17,21-22,24-26,43H,14,16,18H2,1-9H3/q+1/t21?,22-,24+,25-,26-,51?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate?

[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate has a molecular weight of 793.22 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-2-[[4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-4-fluorothiolan-3-yl] tert-butyl carbonate is sourced from PubChem (CID 135369592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).