[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate

C62H91N13O17P2 — CID 3037597

About [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate

[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate (PubChem CID 3037597) has the molecular formula C62H91N13O17P2 and a molecular weight of 1352.43 g/mol. Its IUPAC name is [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate
• PubChem CID: 3037597
• Molecular Formula: C62H91N13O17P2
• Molecular Weight: 1352.43 g/mol
• Exact Mass: 1351.61
• IUPAC Name: [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate
• SMILES: CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(COP(=O)(O)O)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O
• InChI: InChI=1S/C62H91N13O17P2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,83H,12-19,22,24-27H2,1-11H3,(H2,63,76)(H2,64,77)(H2,65,78)(H2,66,79)(H2,67,80)(H2,68,81)(H,69,82)(H,87,88)(H2,84,85,86)/b38-23?,50-32?,55-33-
• InChIKey: SCTPFBHVFIZLFL-PCSMNQRKSA-N
• XLogP: 3.28
• TPSA: 506.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.43
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate?

The IUPAC name of [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate (CID 3037597) is [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate.

What is the SMILES notation for [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate?

The canonical SMILES for [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate is CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(COP(=O)(O)O)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O.

What is the InChIKey of [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate?

The InChIKey is SCTPFBHVFIZLFL-PCSMNQRKSA-N. The full InChI is InChI=1S/C62H91N13O17P2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,83H,12-19,22,24-27H2,1-11H3,(H2,63,76)(H2,64,77)(H2,65,78)(H2,66,79)(H2,67,80)(H2,68,81)(H,69,82)(H,87,88)(H2,84,85,86)/b38-23?,50-32?,55-33-.

What are the key properties of [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate?

[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate has a molecular weight of 1352.43 g/mol, XLogP of 3.28, 28 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate is sourced from PubChem (CID 3037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).