sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate

C46H52ClN6NaO20P2 — CID 159409600

About sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate

sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate (PubChem CID 159409600) has the molecular formula C46H52ClN6NaO20P2 and a molecular weight of 1129.33 g/mol. Its IUPAC name is sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
• PubChem CID: 159409600
• Molecular Formula: C46H52ClN6NaO20P2
• Molecular Weight: 1129.33 g/mol
• Exact Mass: 1128.23
• IUPAC Name: sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
• SMILES: CC(C)OC(=O)OC(C)Cl.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)(O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)([O-])OC(C)OC(=O)OC(C)C.[Na+]
• InChI: InChI=1S/C23H26N3O10P.C17H16N3O7P.C6H11ClO3.Na/c1-14(2)34-23(29)35-15(3)36-37(30,31)33-13-26-19-11-10-17(20(27)16-8-6-5-7-9-16)12-18(19)24-21(26)25-22(28)32-4;1-26-17(22)19-16-18-13-9-12(15(21)11-5-3-2-4-6-11)7-8-14(13)20(16)10-27-28(23,24)25;1-4(2)9-6(8)10-5(3)7;/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H,24,25,28);2-9H,10H2,1H3,(H,18,19,22)(H2,23,24,25);4-5H,1-3H3;/q;;;+1/p-1
• InChIKey: QWBKWWQPZOOGAG-UHFFFAOYSA-M
• XLogP: 5.46
• TPSA: 342.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.33
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

The IUPAC name of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate (CID 159409600) is sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate.

What is the SMILES notation for sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

The canonical SMILES for sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate is CC(C)OC(=O)OC(C)Cl.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)(O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)([O-])OC(C)OC(=O)OC(C)C.[Na+].

What is the InChIKey of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

The InChIKey is QWBKWWQPZOOGAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N3O10P.C17H16N3O7P.C6H11ClO3.Na/c1-14(2)34-23(29)35-15(3)36-37(30,31)33-13-26-19-11-10-17(20(27)16-8-6-5-7-9-16)12-18(19)24-21(26)25-22(28)32-4;1-26-17(22)19-16-18-13-9-12(15(21)11-5-3-2-4-6-11)7-8-14(13)20(16)10-27-28(23,24)25;1-4(2)9-6(8)10-5(3)7;/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H,24,25,28);2-9H,10H2,1H3,(H,18,19,22)(H2,23,24,25);4-5H,1-3H3;/q;;;+1/p-1.

What are the key properties of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate has a molecular weight of 1129.33 g/mol, XLogP of 5.46, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 159409600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).