[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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

C56H84N13O14P — CID 177398380

About [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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 177398380) has the molecular formula C56H84N13O14P and a molecular weight of 1194.34 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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: 177398380
• Molecular Formula: C56H84N13O14P
• Molecular Weight: 1194.34 g/mol
• Exact Mass: 1193.60
• IUPAC Name: [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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=C3\N/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](n6ccnc6)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/C56H84N13O14P/c1-27(82-84(79,80)83-47-35(25-70)81-51(46(47)78)69-19-18-63-26-69)24-64-43(77)16-17-53(6)33(20-40(60)74)50-56(9)55(8,23-42(62)76)32(12-15-39(59)73)45(68-56)29(3)49-54(7,22-41(61)75)30(10-13-37(57)71)34(65-49)21-36-52(4,5)31(11-14-38(58)72)44(66-36)28(2)48(53)67-50/h18-19,21,26-27,30-33,35,46-47,50-51,65,70,78H,10-17,20,22-25H2,1-9H3,(H2,57,71)(H2,58,72)(H2,59,73)(H2,60,74)(H2,61,75)(H2,62,76)(H,64,77)(H,79,80)/b34-21-,44-28-,49-29-/t27-,30-,31-,32-,33+,35-,46-,47-,50-,51+,53-,54+,55+,56-/m1/s1
• InChIKey: BUPGPZRECYKAFZ-YCRNGQADSA-N
• XLogP: 1.39
• TPSA: 460.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.34
LogP ≤ 5	1.39
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)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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 177398380) is [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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=C3\N/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](n6ccnc6)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)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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 BUPGPZRECYKAFZ-YCRNGQADSA-N. The full InChI is InChI=1S/C56H84N13O14P/c1-27(82-84(79,80)83-47-35(25-70)81-51(46(47)78)69-19-18-63-26-69)24-64-43(77)16-17-53(6)33(20-40(60)74)50-56(9)55(8,23-42(62)76)32(12-15-39(59)73)45(68-56)29(3)49-54(7,22-41(61)75)30(10-13-37(57)71)34(65-49)21-36-52(4,5)31(11-14-38(58)72)44(66-36)28(2)48(53)67-50/h18-19,21,26-27,30-33,35,46-47,50-51,65,70,78H,10-17,20,22-25H2,1-9H3,(H2,57,71)(H2,58,72)(H2,59,73)(H2,60,74)(H2,61,75)(H2,62,76)(H,64,77)(H,79,80)/b34-21-,44-28-,49-29-/t27-,30-,31-,32-,33+,35-,46-,47-,50-,51+,53-,54+,55+,56-/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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 1194.34 g/mol, XLogP of 1.39, 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)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-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 177398380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).