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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-{[(2R)-2-{[(2R,3S,4R)-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: 156757
Molecular Formular: C63H88CoN14O14P
Molecular Mass: 1355.365181
Monoisotopic Mass: 1354.5674002
SMILES and InChIs

SMILES:
Cc1cc2c(cc1C)n(cn2)C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]1([C@H]([C@@H]2[C@]3([C@@]([C@@H](/C(=C(/C4=N/C(=C\C5=N/C(=C(\C1=N2)/C)/[C@H](C5(C)C)CCC(=O)N)/[C@H]([C@]4(C)CC(=O)N)CCC(=O)N)\C)/N3[Co+]C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
Canonical SMILES:
OC[C@H]1OC([C@@H]([C@@H]1OP(=O)(O[C@@H](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-QJRSUKKJSA-L

Cite this record

CBID:156757 http://www.chembase.cn/molecule-156757.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-{[(2R)-2-{[(2R,3S,4R)-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-{[(2R)-2-{[(2R,3S,4R)-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
α-(5,6-Dimethylbenzimidazolyl)cyanocobamide
CN-Cbl
Cyanocob(III)alamin
Cyanocobalamin
Vitamin B12
Vitamin B12
Cyanocobalamin
Cyanocobalamin (B12)
氰钴胺
维生素 B12
维生素 B12
氰钴胺
腈钴胺(维生素 B12)
CAS Number
68-19-9
EC Number
200-680-0
MDL Number
MFCD00151092
Beilstein Number
4122889
PubChem SID
24866963
24871566
24890103
162250894
PubChem CID
16212801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212801 external link

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

Safety Information Product Information Bioassay(PubChem)
RTECS
GG3750000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% expand Show data source
≥98.0% (dried material) expand Show data source
Grade
analytical standard expand Show data source
Ph Eur expand Show data source
SAJ special grade expand Show data source
Packaging
ampule of 100 mg expand Show data source
Suitability
passes test for foreign pigments expand Show data source
Loss on Drying
≤2% loss on drying expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Absorbance ratio
A361/278 nm 1.85 ±0.05 expand Show data source
Empirical Formula (Hill Notation)
C63H88CoN14O14P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95190 external link
Other Notes
Review1
Sigma Aldrich - 47869 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 47869.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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