[(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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

C60H86N13O14P — CID 131709174

About [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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 131709174) has the molecular formula C60H86N13O14P and a molecular weight of 1244.40 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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: 131709174
• Molecular Formula: C60H86N13O14P
• Molecular Weight: 1244.40 g/mol
• Exact Mass: 1243.62
• IUPAC Name: [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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: C/C1=C2/N=C(C=C3N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7ccccc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O
• InChI: InChI=1S/C60H86N13O14P/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54/h10-13,23,28-29,32-35,39,50-51,54-55,69,74,82H,14-22,24-27H2,1-9H3,(H2,61,75)(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H,67,81)(H,83,84)/b37-23?,48-30-,53-31-/t29-,32+,33+,34+,35-,39+,50+,51+,54+,55-,57+,58-,59-,60-/m0/s1
• InChIKey: SCVHULZDIWKPAR-USXYWYFCSA-N
• XLogP: 2.55
• TPSA: 460.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.40
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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 131709174) is [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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 C/C1=C2/N=C(C=C3N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7ccccc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O.

What is the InChIKey of [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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 SCVHULZDIWKPAR-USXYWYFCSA-N. The full InChI is InChI=1S/C60H86N13O14P/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54/h10-13,23,28-29,32-35,39,50-51,54-55,69,74,82H,14-22,24-27H2,1-9H3,(H2,61,75)(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H,67,81)(H,83,84)/b37-23?,48-30-,53-31-/t29-,32+,33+,34+,35-,39+,50+,51+,54+,55-,57+,58-,59-,60-/m0/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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 1244.40 g/mol, XLogP of 2.55, 26 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,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 131709174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).