[[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C40H54N11O21P3S — CID 158488404

About [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158488404) has the molecular formula C40H54N11O21P3S and a molecular weight of 1149.92 g/mol. Its IUPAC name is [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 158488404
• Molecular Formula: C40H54N11O21P3S
• Molecular Weight: 1149.92 g/mol
• Exact Mass: 1149.24
• IUPAC Name: [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCOC1C[C@H](n2cc(C#CCCC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)C[C@H]54)c3)N=[N+]=[N-])c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C40H54N11O21P3S/c41-49-45-24-68-31-18-37(70-32(31)21-69-74(61,62)72-75(63,64)71-73(58,59)60)51-19-26(39(56)47-40(51)57)6-1-2-8-27(52)20-65-14-15-66-36(48-50-42)22-67-28-9-5-7-25(16-28)38(55)44-13-12-43-34(53)11-4-3-10-33-29-17-35(54)46-30(29)23-76-33/h5,7,9,16,19,29-33,36-37H,2-4,8,10-15,17-18,20-24H2,(H,43,53)(H,44,55)(H,46,54)(H,61,62)(H,63,64)(H,47,56,57)(H2,58,59,60)/t29-,30-,31?,32-,33-,36?,37-/m1/s1
• InChIKey: TXSHJVVRGRIQOH-AGLIZEHRSA-N
• XLogP: 2.30
• TPSA: 462.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.92
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158488404) is [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCOC1C[C@H](n2cc(C#CCCC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)C[C@H]54)c3)N=[N+]=[N-])c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is TXSHJVVRGRIQOH-AGLIZEHRSA-N. The full InChI is InChI=1S/C40H54N11O21P3S/c41-49-45-24-68-31-18-37(70-32(31)21-69-74(61,62)72-75(63,64)71-73(58,59)60)51-19-26(39(56)47-40(51)57)6-1-2-8-27(52)20-65-14-15-66-36(48-50-42)22-67-28-9-5-7-25(16-28)38(55)44-13-12-43-34(53)11-4-3-10-33-29-17-35(54)46-30(29)23-76-33/h5,7,9,16,19,29-33,36-37H,2-4,8,10-15,17-18,20-24H2,(H,43,53)(H,44,55)(H,46,54)(H,61,62)(H,63,64)(H,47,56,57)(H2,58,59,60)/t29-,30-,31?,32-,33-,36?,37-/m1/s1.

What are the key properties of [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1149.92 g/mol, XLogP of 2.30, 32 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[5-[6-[2-[2-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]ethylcarbamoyl]phenoxy]-1-azidoethoxy]ethoxy]-5-oxohex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158488404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).