disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate

C43H49F2N8Na2O12P — CID 153303854

About disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate

disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate (PubChem CID 153303854) has the molecular formula C43H49F2N8Na2O12P and a molecular weight of 984.86 g/mol. Its IUPAC name is disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate.

Molecular Properties

• Compound Name: disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate
• PubChem CID: 153303854
• Molecular Formula: C43H49F2N8Na2O12P
• Molecular Weight: 984.86 g/mol
• Exact Mass: 984.30
• IUPAC Name: disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate
• SMILES: CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CCOP(=O)([O-])[O-])n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.[Na+].[Na+]
• InChI: InChI=1S/C43H51F2N8O12P.2Na/c1-4-39(29(2)63-42(56)65-30(3)64-40(54)15-20-62-66(57,58)59)53-41(55)52(28-48-53)35-8-6-33(7-9-35)49-16-18-50(19-17-49)34-10-12-36(13-11-34)60-23-31-22-43(61-24-31,25-51-27-46-26-47-51)37-14-5-32(44)21-38(37)45;;/h5-14,21,26-31,39H,4,15-20,22-25H2,1-3H3,(H2,57,58,59);;/q;2*+1/p-2/t29?,30?,31-,39+,43+;;/m1../s1
• InChIKey: LPFFOKHJOSLNIA-FWRRDUFRSA-L
• XLogP: -2.13
• TPSA: 229.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.86
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate?

The IUPAC name of disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate (CID 153303854) is disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate.

What is the SMILES notation for disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate?

The canonical SMILES for disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate is CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CCOP(=O)([O-])[O-])n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.[Na+].[Na+].

What is the InChIKey of disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate?

The InChIKey is LPFFOKHJOSLNIA-FWRRDUFRSA-L. The full InChI is InChI=1S/C43H51F2N8O12P.2Na/c1-4-39(29(2)63-42(56)65-30(3)64-40(54)15-20-62-66(57,58)59)53-41(55)52(28-48-53)35-8-6-33(7-9-35)49-16-18-50(19-17-49)34-10-12-36(13-11-34)60-23-31-22-43(61-24-31,25-51-27-46-26-47-51)37-14-5-32(44)21-38(37)45;;/h5-14,21,26-31,39H,4,15-20,22-25H2,1-3H3,(H2,57,58,59);;/q;2*+1/p-2/t29?,30?,31-,39+,43+;;/m1../s1.

What are the key properties of disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate?

disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate has a molecular weight of 984.86 g/mol, XLogP of -2.13, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[3-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-3-oxopropyl] phosphate is sourced from PubChem (CID 153303854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).