[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid

C28H24ClN3O9P2 — CID 168877555

About [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid

[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid (PubChem CID 168877555) has the molecular formula C28H24ClN3O9P2 and a molecular weight of 643.91 g/mol. Its IUPAC name is [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid
• PubChem CID: 168877555
• Molecular Formula: C28H24ClN3O9P2
• Molecular Weight: 643.91 g/mol
• Exact Mass: 643.07
• IUPAC Name: [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid
• SMILES: O=P#CN(CP(=O)(O)O)C(=O)c1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C28H24ClN3O9P2/c29-20-10-22-21(30-28(31-22)41-24-12-40-25-23(33)11-39-26(24)25)9-19(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)27(34)32(13-42-35)14-43(36,37)38/h1-10,23-26,33H,11-12,14H2,(H,30,31)(H2,36,37,38)/t23-,24-,25-,26-/m1/s1
• InChIKey: HJWBFXANFDIWSG-VEYUFSJPSA-N
• XLogP: 4.24
• TPSA: 171.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.91
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid?

The IUPAC name of [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid (CID 168877555) is [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid.

What is the SMILES notation for [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid?

The canonical SMILES for [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid is O=P#CN(CP(=O)(O)O)C(=O)c1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid?

The InChIKey is HJWBFXANFDIWSG-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H24ClN3O9P2/c29-20-10-22-21(30-28(31-22)41-24-12-40-25-23(33)11-39-26(24)25)9-19(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)27(34)32(13-42-35)14-43(36,37)38/h1-10,23-26,33H,11-12,14H2,(H,30,31)(H2,36,37,38)/t23-,24-,25-,26-/m1/s1.

What are the key properties of [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid?

[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid has a molecular weight of 643.91 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid is sourced from PubChem (CID 168877555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).