Hydroxocobalamin acetateProduct ingredient for Hydroxocobalamin

Name

Hydroxocobalamin acetate

Drug Entry

Hydroxocobalamin

Hydroxocobalamin, also known as vitamin B12a and hydroxycobalamin, is an injectable form of vitamin B 12 that has been used therapeutically to treat vitamin B 12 deficiency. It is also used in cyanide poisoning, Leber's optic atrophy, and toxic amblyopia.

See full entry for Hydroxocobalamin

Accession Number

DBSALT001895

Structure

Similar Structures

Synonyms

Acetatocobalamin

UNII

S535M27N3Q

CAS Number

22465-48-1

Weight

Average: 1406.429
Monoisotopic: 1405.588195

Chemical Formula

C₆₄H₉₃CoN₁₃O₁₇P

InChI Key

XVRCTDQUXAWPBW-FBTIOKFQSA-K

InChI

InChI=1S/C62H90N13O14P.C2H4O2.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;1-2(3)4;;/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);1H3,(H,3,4);;1H2/q;;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;;/m1.../s1

IUPAC Name

cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3-(carboximidatomethyl)-14,19-bis[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium acetic acid hydrate

SMILES

O.[Co+3].CC(O)=O.[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=NC([H])([C@]1([H])CC([O-])=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

External Links

ChemSpider: 78433996

Predicted Properties

Property	Value	Source
Water Solubility	0.0273 mg/mL	ALOGPS
logP	3.05	ALOGPS
logP	1.11	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.81	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	23	Chemaxon
Hydrogen Donor Count	14	Chemaxon
Polar Surface Area	482.62 Å²	Chemaxon
Rotatable Bond Count	26	Chemaxon
Refractivity	441.39 m³·mol^-1	Chemaxon
Polarizability	132.43 Å³	Chemaxon
Number of Rings	8	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Hydroxocobalamin acetateProduct ingredient for Hydroxocobalamin

Structure for Hydroxocobalamin acetate (DBSALT001895)