S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate

C34H53FN3O14PS3 — CID 130384586

About S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate

S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate (PubChem CID 130384586) has the molecular formula C34H53FN3O14PS3 and a molecular weight of 873.98 g/mol. Its IUPAC name is S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
• PubChem CID: 130384586
• Molecular Formula: C34H53FN3O14PS3
• Molecular Weight: 873.98 g/mol
• Exact Mass: 873.24
• IUPAC Name: S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
• SMILES: CCC(=O)SCCOP(=O)(OCCSC(=O)CC)OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H53FN3O14PS3/c1-12-23(39)54-18-16-46-53(45,47-17-19-55-24(40)13-2)48-20-21-26(49-31(44)52-34(9,10)11)25(35)27(56-21)37-15-14-22(36-28(37)41)38(29(42)50-32(3,4)5)30(43)51-33(6,7)8/h14-15,21,25-27H,12-13,16-20H2,1-11H3/t21-,25+,26-,27-/m1/s1
• InChIKey: BOVLKXNMRHSHNW-CNVJREJJSA-N
• XLogP: 7.69
• TPSA: 205.16 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.98
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?

The IUPAC name of S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate (CID 130384586) is S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?

The canonical SMILES for S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate is CCC(=O)SCCOP(=O)(OCCSC(=O)CC)OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C.

What is the InChIKey of S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?

The InChIKey is BOVLKXNMRHSHNW-CNVJREJJSA-N. The full InChI is InChI=1S/C34H53FN3O14PS3/c1-12-23(39)54-18-16-46-53(45,47-17-19-55-24(40)13-2)48-20-21-26(49-31(44)52-34(9,10)11)25(35)27(56-21)37-15-14-22(36-28(37)41)38(29(42)50-32(3,4)5)30(43)51-33(6,7)8/h14-15,21,25-27H,12-13,16-20H2,1-11H3/t21-,25+,26-,27-/m1/s1.

What are the key properties of S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?

S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate has a molecular weight of 873.98 g/mol, XLogP of 7.69, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate is sourced from PubChem (CID 130384586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).