1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide

C40H44F4N7O7+ — CID 20598998

About 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide

1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide (PubChem CID 20598998) has the molecular formula C40H44F4N7O7+ and a molecular weight of 810.83 g/mol. Its IUPAC name is 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide
• PubChem CID: 20598998
• Molecular Formula: C40H44F4N7O7+
• Molecular Weight: 810.83 g/mol
• Exact Mass: 810.32
• IUPAC Name: 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CC[N+](C[C@@H](O)C[C@@H](Cc2cc3cncnc3o2)C(N)=O)([C@H]2c3ccccc3OC[C@H]2O)C(C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C40H43F4N7O7/c1-39(2,38-47-17-33(58-38)23-7-9-26(41)10-8-23)50-11-12-51(30(18-50)36(55)48-21-40(42,43)44,34-29-5-3-4-6-32(29)56-20-31(34)53)19-27(52)13-24(35(45)54)14-28-15-25-16-46-22-49-37(25)57-28/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H2-,45,48,54,55)/p+1/t24-,27-,30?,31+,34-,51?/m0/s1
• InChIKey: DMSFRPHJQBXANX-OCZIRLMPSA-O
• XLogP: 4.02
• TPSA: 190.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.83
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

The IUPAC name of 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide (CID 20598998) is 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide.

What is the SMILES notation for 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

The canonical SMILES for 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CC[N+](C[C@@H](O)C[C@@H](Cc2cc3cncnc3o2)C(N)=O)([C@H]2c3ccccc3OC[C@H]2O)C(C(=O)NCC(F)(F)F)C1.

What is the InChIKey of 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

The InChIKey is DMSFRPHJQBXANX-OCZIRLMPSA-O. The full InChI is InChI=1S/C40H43F4N7O7/c1-39(2,38-47-17-33(58-38)23-7-9-26(41)10-8-23)50-11-12-51(30(18-50)36(55)48-21-40(42,43)44,34-29-5-3-4-6-32(29)56-20-31(34)53)19-27(52)13-24(35(45)54)14-28-15-25-16-46-22-49-37(25)57-28/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H2-,45,48,54,55)/p+1/t24-,27-,30?,31+,34-,51?/m0/s1.

What are the key properties of 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide has a molecular weight of 810.83 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-5-amino-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide is sourced from PubChem (CID 20598998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).