(3R,4R,5S,9R,10R,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-[({[(2S,3R,4R,5R)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)

• ChemBase编号: 3273
• 分子式: C63H91CoN13O14P++++
• 平均质量: 1344.382301
• 单一同位素质量: 1343.58780129
• SMILES: C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2=[N+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@](C)(CC(=O)N)[C@@H]7CCC(=O)N)[Co]346C)[C@](C)(CC(=O)N)[C@H]5CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)O[P@@](=O)(O)O[C@H]1[C@H](CO)O[C@H]([C@@H]1O)n1cnc2c1cc(C)c(C)c2
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O[P@@](=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2=[N+]3C1=C(C)C1=[N+]4[Co]53([N+]3=C([C@H]([C@@]([C@]23C)(C)CC(=O)N)CCC(=O)N)C(=C2[N+]5=C(C=C4C([C@@H]1CCC(=O)N)(C)C)[C@@H]([C@@]2(C)CC(=O)N)CCC(=O)N)C)C)C)O)O)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C62H88N13O14P.CH3.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;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;;+4/b42-23-,54-32-,55-33-;;/t31-,34+,35-,36-,37+,41+,52-,53+,57-,59-,60-,61-,62+;;/m1../s1
• InChIKey: KRASSMNELXNLSH-WWSZORKHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5S,9R,10R,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-[({[(2S,3R,4R,5R)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)
• IUPAC传统名: co-methylcobalamin
• 别名: Co-Methylcobalamin

登记号

• PubChem SID: 160966715; 46506610
• PubChem CID: 46936730

理论计算性质

JChem

• Acid pKa: 1.8478901
• 质子受体: 13
• 质子供体: 10
• LogD (pH = 5.5): -12.278768
• LogD (pH = 7.4): -11.677779
• Log P: -13.664297
• 摩尔折射率: 345.6251 cm^3
• 极化性: 134.33806 Å^3
• 极化表面积: 422.95 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.48
• LOG S: -6.02
• 溶解度: 1.42e-03 g/l

详细说明

DrugBank - DB03614

Drug information: experimental