S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C32H51FN3O13PS2 — CID 130327869

About S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 130327869) has the molecular formula C32H51FN3O13PS2 and a molecular weight of 799.87 g/mol. Its IUPAC name is S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 130327869
• Molecular Formula: C32H51FN3O13PS2
• Molecular Weight: 799.87 g/mol
• Exact Mass: 799.26
• IUPAC Name: S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)OC(=O)OCOP(=O)(OCCSC(=O)C(C)(C)C)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]1C
• InChI: InChI=1S/C32H51FN3O13PS2/c1-19(2)47-29(41)43-18-46-50(42,44-15-16-51-25(37)30(4,5)6)45-17-21-20(3)23(33)24(52-21)35-14-13-22(34-26(35)38)36(27(39)48-31(7,8)9)28(40)49-32(10,11)12/h13-14,19-21,23-24H,15-18H2,1-12H3/t20-,21-,23+,24-,50?/m1/s1
• InChIKey: CDFKXBGKMCIQIZ-HSFKNLGFSA-N
• XLogP: 7.49
• TPSA: 188.09 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.87
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 130327869) is S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)OC(=O)OCOP(=O)(OCCSC(=O)C(C)(C)C)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]1C.

What is the InChIKey of S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is CDFKXBGKMCIQIZ-HSFKNLGFSA-N. The full InChI is InChI=1S/C32H51FN3O13PS2/c1-19(2)47-29(41)43-18-46-50(42,44-15-16-51-25(37)30(4,5)6)45-17-21-20(3)23(33)24(52-21)35-14-13-22(34-26(35)38)36(27(39)48-31(7,8)9)28(40)49-32(10,11)12/h13-14,19-21,23-24H,15-18H2,1-12H3/t20-,21-,23+,24-,50?/m1/s1.

What are the key properties of S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 799.87 g/mol, XLogP of 7.49, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2S,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-methylthiolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 130327869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).