tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate

C75H104F3N11O23P2S3 — CID 158198323

About tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate

tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate (PubChem CID 158198323) has the molecular formula C75H104F3N11O23P2S3 and a molecular weight of 1742.85 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158198323
• Molecular Formula: C75H104F3N11O23P2S3
• Molecular Weight: 1742.85 g/mol
• Exact Mass: 1741.59
• IUPAC Name: tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1.C[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.C[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]1COP(=O)(N[C@@H](C)C(=O)OC1CCC1)Oc1ccccc1
• InChI: InChI=1S/C33H46FN4O10PS.C22H28FN4O7PS.C20H30FN3O6S/c1-20-24(19-44-49(43,48-23-13-10-9-11-14-23)36-21(2)28(39)45-22-15-12-16-22)50-27(26(20)34)37-18-17-25(35-29(37)40)38(30(41)46-32(3,4)5)31(42)47-33(6,7)8;1-13(21(29)33-14-8-5-9-14)26-35(31,34-15-6-3-2-4-7-15)32-12-16-19(28)18(23)20(36-16)27-11-10-17(24)25-22(27)30;1-11-12(10-25)31-15(14(11)21)23-9-8-13(22-16(23)26)24(17(27)29-19(2,3)4)18(28)30-20(5,6)7/h9-11,13-14,17-18,20-22,24,26-27H,12,15-16,19H2,1-8H3,(H,36,43);2-4,6-7,10-11,13-14,16,18-20,28H,5,8-9,12H2,1H3,(H,26,31)(H2,24,25,30);8-9,11-12,14-15,25H,10H2,1-7H3/t20-,21+,24-,26+,27-,49?;13-,16+,18-,19+,20+,35?;11-,12-,14+,15-/m101/s1
• InChIKey: GAPOWVQSCLRKLA-BATFMMATSA-N
• XLogP: 12.70
• TPSA: 430.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.85
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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 tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate (CID 158198323) is tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1.C[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.C[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]1COP(=O)(N[C@@H](C)C(=O)OC1CCC1)Oc1ccccc1.

What is the InChIKey of tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GAPOWVQSCLRKLA-BATFMMATSA-N. The full InChI is InChI=1S/C33H46FN4O10PS.C22H28FN4O7PS.C20H30FN3O6S/c1-20-24(19-44-49(43,48-23-13-10-9-11-14-23)36-21(2)28(39)45-22-15-12-16-22)50-27(26(20)34)37-18-17-25(35-29(37)40)38(30(41)46-32(3,4)5)31(42)47-33(6,7)8;1-13(21(29)33-14-8-5-9-14)26-35(31,34-15-6-3-2-4-7-15)32-12-16-19(28)18(23)20(36-16)27-11-10-17(24)25-22(27)30;1-11-12(10-25)31-15(14(11)21)23-9-8-13(22-16(23)26)24(17(27)29-19(2,3)4)18(28)30-20(5,6)7/h9-11,13-14,17-18,20-22,24,26-27H,12,15-16,19H2,1-8H3,(H,36,43);2-4,6-7,10-11,13-14,16,18-20,28H,5,8-9,12H2,1H3,(H,26,31)(H2,24,25,30);8-9,11-12,14-15,25H,10H2,1-7H3/t20-,21+,24-,26+,27-,49?;13-,16+,18-,19+,20+,35?;11-,12-,14+,15-/m101/s1.

What are the key properties of tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate?

tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1742.85 g/mol, XLogP of 12.70, 24 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2R,3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclobutyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-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-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158198323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).