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编号: 156757
• 分子式: C63H88CoN14O14P
• 平均质量: 1355.365181
• 单一同位素质量: 1354.5674002
• 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

名称和登记号

名称

• IUPAC标准名: 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[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
• IUPAC传统名: 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[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
• 别名: 氰钴胺; 维生素 B12; 维生素 B12; 氰钴胺; 腈钴胺（维生素 B12）; α-(5,6-Dimethylbenzimidazolyl)cyanocobamide; CN-Cbl; Cyanocob(III)alamin; Cyanocobalamin; Vitamin B12; Vitamin B12; Cyanocobalamin; Cyanocobalamin (B12)

登记号

• CAS号: 68-19-9
• EC号: 200-680-0
• MDL号: MFCD00151092
• Beilstein号: 4122889
• PubChem SID: 24890103; 162250894; 24866963; 24871566
• PubChem CID: 16212801

理论计算性质

• Acid pKa: 1.8546375
• 质子受体: 18
• 质子供体: 9
• LogD (pH = 5.5): -7.42668
• LogD (pH = 7.4): -3.669606
• Log P: -3.237631
• 摩尔折射率: 337.4833 cm^3
• 极化性: 134.45374 Å^3
• 极化表面积: 477.85 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: GG3750000
• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0%; ≥98.0% (dried material)
• 级别: analytical standard; Ph Eur; SAJ special grade
• 包装: ampule of 100 mg
• 适用性: passes test for foreign pigments
• 干燥失重: ≤2% loss on drying
• 药典: testing & handling conforms to Pharmacopeia
• Absorbance ratio: A361/278 nm 1.85 ±0.05
• Empirical Formula (Hill Notation): C63H88CoN14O14P

详细说明

Sigma Aldrich - 95190

Other Notes
Review1

Sigma Aldrich - 47869

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.