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68-19-9 molecular structure
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cyano[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-{2-[(2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

ChemBase ID: 130159
Molecular Formular: C63H88CoN14O14P
Molecular Mass: 1355.365181
Monoisotopic Mass: 1354.5674002
SMILES and InChIs

SMILES:
NC(=O)C[C@@]1(C)[C@H](CCC(=O)N)/C/2=C/C3=N/C(=C(/C4=N[C@@H]([C@]5([C@@]([C@@H](/C(=C(/C1=N2)\C)/N5[Co+]C#N)CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@@]4(C)CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n2cnc4cc(C)c(C)cc24)[C@@H]1O)CC(=O)N)\C)/[C@H](C3(C)C)CCC(=O)N
Canonical SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=O)N)[C@]1(C)N([Co+]C#N)/C(=C(/C)\C3=N/C(=C\C4=N/C(=C/2\C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C
InChI:
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey:
RMRCNWBMXRMIRW-WYVZQNDMSA-L

Cite this record

CBID:130159 http://www.chembase.cn/molecule-130159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyano[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-{2-[(2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
IUPAC Traditional name
cyano[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-{2-[(2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
Synonyms
Vitamin B12
CAS Number
68-19-9
PubChem SID
162224443
PubChem CID
71308299
5479203
ATC CODE
B03BA01
CHEMBL
1697777
Chemspider ID
10469504
DrugBank ID
DB00115
KEGG ID
D00166
Wikipedia Title
Vitamin_B12

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8546375  H Acceptors 18 
H Donor LogD (pH = 5.5) -7.42668 
LogD (pH = 7.4) -3.669606  Log P -3.237631 
Molar Refractivity 337.4833 cm3 Polarizability 134.45374 Å3
Polar Surface Area 477.85 Å2 Rotatable Bonds 27 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
oral, IV, IM expand Show data source
Bioavailability
readily absorbed in distal half of the ileum expand Show data source
Excretion
renal expand Show data source
Half Life
Approximately 6 days
(400 days in the liver)
expand Show data source
Metabolism
hepatic expand Show data source
Protein Bound
Very high to specific transcobalamins plasma proteins
Binding of hydroxocobalamin is slightly higher than cyanocobalamin.
expand Show data source
Legal Status
OTC (US) expand Show data source
POM (UK) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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