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13422-51-0 molecular structure
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λ2-cobalt(2+) ion (2R,3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2S)-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)-2,3,6,8,13,13,16,18-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-ide hydrate

ChemBase ID: 130508
Molecular Formular: C62H90CoN13O15P
Molecular Mass: 1347.363061
Monoisotopic Mass: 1346.57489088
SMILES and InChIs

SMILES:
Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)([O-])O[C@@H](C)CNC(=O)CC[C@@]1([C@H](C2[C@]3([C@@]([C@@H](C(=N3)/C(=C\3/[C@@]([C@@H](C(=N3)/C=C\3/C([C@@H](C(=N3)/C(=C/1\[N-]2)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]
Canonical SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@H](CNC(=O)CC[C@@]1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=N[C@](C([C@@H]1CC(=O)N)[N-]2)(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C)/[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)/C([C@@H]3CCC(=O)N)(C)C)C)[O-])O)n1cnc2c1cc(C)c(c2)C.O.[Co+2]
InChI:
InChI=1S/C62H90N13O14P.Co.H2O/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;;/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);;1H2/q;+2;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1
InChIKey:
DQOCFCZRZOAIBN-PMEYKKDOSA-L

Cite this record

CBID:130508 http://www.chembase.cn/molecule-130508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-cobalt(2+) ion (2R,3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2S)-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)-2,3,6,8,13,13,16,18-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-ide hydrate
IUPAC Traditional name
λ2-cobalt(2+) ion (2R,3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2S)-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)-2,3,6,8,13,13,16,18-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-ide hydrate
Synonyms
Hydroxocobalamin
CAS Number
13422-51-0
PubChem SID
162224787
PubChem CID
6433575
50935334
ATC CODE
V03AB33
B03BA03
CHEMBL
1237097
Chemspider ID
21160115
DrugBank ID
DB00200
KEGG ID
D01027
Unique Ingredient Identifier
Q40X8H422O
Wikipedia Title
Hydroxocobalamin
Medline Plus
a605007

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8412305  H Acceptors 17 
H Donor LogD (pH = 5.5) -7.2647085 
LogD (pH = 7.4) -3.3802807  Log P -2.7134063 
Molar Refractivity 330.719 cm3 Polarizability 129.30844 Å3
Polar Surface Area 460.05 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Injectable (intramuscular, intravenous, or subcutaneous) expand Show data source
Half Life
~6 days expand Show data source
Metabolism
Primarily hepatic, cobalamins are absorbed in the ileum and stored in the liver. expand Show data source
Protein Bound
Very high (90%) expand Show data source
Legal Status
Prescription injectable in U.S. Not DEA-controlled expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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