[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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

C61H88N13O15P — CID 155289447

About [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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

[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 155289447) has the molecular formula C61H88N13O15P and a molecular weight of 1274.42 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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: [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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: 155289447
• Molecular Formula: C61H88N13O15P
• Molecular Weight: 1274.42 g/mol
• Exact Mass: 1273.63
• IUPAC Name: [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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: COc1ccc2ncn([C@H]3O[C@H](CO)[C@@H](OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4(C)C5=N[C@H]([C@@H]4CC(N)=O)[C@]4(C)N=C(/C(C)=C6\NC(=CC7=NC(=C5C)[C@@H](CCC(N)=O)C7(C)C)[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]4(C)CC(N)=O)[C@H]3O)c2c1
• InChI: InChI=1S/C61H88N13O15P/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-37-15-11-32(86-10)21-39(37)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)38(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55/h11,15,21,23,28-29,33-36,40,51-52,55-56,70,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82)(H,84,85)/b38-23?,49-30?,54-31-/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+/m1/s1
• InChIKey: LXLBLDAELDLSIE-JUCQYBBVSA-N
• XLogP: 2.56
• TPSA: 469.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.42
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	11
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 [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 155289447) is [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 COc1ccc2ncn([C@H]3O[C@H](CO)[C@@H](OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4(C)C5=N[C@H]([C@@H]4CC(N)=O)[C@]4(C)N=C(/C(C)=C6\NC(=CC7=NC(=C5C)[C@@H](CCC(N)=O)C7(C)C)[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]4(C)CC(N)=O)[C@H]3O)c2c1.

What is the InChIKey of [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 LXLBLDAELDLSIE-JUCQYBBVSA-N. The full InChI is InChI=1S/C61H88N13O15P/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-37-15-11-32(86-10)21-39(37)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)38(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55/h11,15,21,23,28-29,33-36,40,51-52,55-56,70,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82)(H,84,85)/b38-23?,49-30?,54-31-/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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?

[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 1274.42 g/mol, XLogP of 2.56, 27 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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 155289447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).