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68-19-9 molecular structure
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cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16E,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: 295341
Molecular Formular: C63H88CoN14O14P
Molecular Mass: 1355.365181
Monoisotopic Mass: 1354.5674002
SMILES and InChIs

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
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:295341 http://www.chembase.cn/molecule-295341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16E,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,6Z,8S,11Z,13S,14S,16E,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
Cyanocobalamine
Vitamin B12
维生素B12
CAS Number
68-19-9
EC Number
200-680-0
MDL Number
MFCD00151092
Beilstein Number
4122889
Merck Index
1410014
PubChem SID
180680872
PubChem CID
73995027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
A14894 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8166317  H Acceptors 18 
H Donor LogD (pH = 5.5) -7.426672 
LogD (pH = 7.4) -3.6696057  Log P -3.2376313 
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)
Storage Warning
Hygroscopic expand Show data source
RTECS
GG3750000 expand Show data source
TSCA Listed
expand Show data source
Purity
98+% (dry wt basis) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • For review of biosynthesis, see: Angew. Chem. Int. Ed., 32, 1223 (1993).
  • • For monographs, see: B12(2 vols), D. Dolphon, Ed., Wiley-Interscience, N.Y. (1982); B12 and B12-Proteins, B. Kraeutler, T Golding, Eds., Wiley-VCH, Weinheim (1998).
  • • For a review, see: Vitamins, W. Friedrich, Ed., de Gruyter, Berlin (1988), pp 837-928.
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PATENTS

PATENTS

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INTERNET

INTERNET

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