{[(3S,4S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-[2-({2-[({[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl}carbamoyl)ethyl]-2,3,6,8,13,13,16,18-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]cobalt

• ChemBase编号: 181406
• 分子式: C71H100CoN15O19P
• 平均质量: 1557.549761
• 单一同位素质量: 1556.63894769
• SMILES: C\1/2=C(\C3=N/C(=C\C4=N/C(=C(\C5=NC(C(N1[Co]CC1OC(n6c(=O)[nH]c(=O)cc6)[C@H]([C@@H]1O)O)[C@@H]([C@]2(CCC(=O)NCC(OP(=O)(O[C@H]1[C@H]([C@@H](n2c6c(nc2)cc(c(c6)C)C)O[C@@H]1CO)O)O)C)C)CC(=O)N)([C@]([C@@H]5CCC(=O)N)(CC(=O)N)C)C)/C)/[C@]([C@@H]4CCC(=O)N)(CC(=O)N)C)/C([C@@H]3CCC(=O)N)(C)C)/C
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=NC(C([C@@H]1CC(=O)N)N2[Co]CC1OC([C@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C)/[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)/C([C@@H]3CCC(=O)N)(C)C)C)O)O)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C62H90N13O14P.C9H11N2O5.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;1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15;/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);2-4,6-8,13-14H,1H2,(H,10,12,15);/q;;+1/p-1/t31?,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62?;4?,6-,7+,8?;/m11./s1
• InChIKey: ODXUUXJVOWSZRC-JWOZBUDCSA-M

名称和登记号

名称

• IUPAC标准名: {[(3S,4S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-[2-({2-[({[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl}carbamoyl)ethyl]-2,3,6,8,13,13,16,18-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]cobalt
• IUPAC传统名: {[(3S,4S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[2-({[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-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]cobalt

登记号

• PubChem SID: 164237316
• PubChem CID: 16395196

理论计算性质

• Acid pKa: 1.8166318
• 质子受体: 22
• 质子供体: 13
• LogD (pH = 5.5): -9.662633
• LogD (pH = 7.4): -5.8902383
• Log P: -5.4394684
• 摩尔折射率: 381.8077 cm^3
• 极化性: 152.27713 Å^3
• 极化表面积: 550.33 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds