9-[(6aR,8R,9S)-9-hydroxy-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-6,9-dihydro(2-13C,1-15N)-1H-purin-6-one

• ChemBase编号: 178448
• 分子式: C22H39N5O6Si2
• 平均质量: 528.72543263
• 单一同位素质量: 528.24131168
• SMILES: [C@@H]1(C2[C@@H](O[C@H]1n1c3c(nc1)c(=O)[15nH][13c](n3)[15NH2])CO[Si](O[Si](O2)(C(C)C)C(C)C)(C(C)C)C(C)C)O
• Canonical SMILES: O[C@H]1C2O[Si](O[Si](OC[C@@H]2O[C@H]1n1cnc2c1n[13c]([15NH2])[15nH]c2=O)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C22H39N5O6Si2/c1-11(2)34(12(3)4)30-9-15-18(32-35(33-34,13(5)6)14(7)8)17(28)21(31-15)27-10-24-16-19(27)25-22(23)26-20(16)29/h10-15,17-18,21,28H,9H2,1-8H3,(H3,23,25,26,29)/t15-,17+,18?,21-/m1/s1/i22+1,23+1,26+1
• InChIKey: CWVNMKRKFJYCCC-SCZRCKENSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6aR,8R,9S)-9-hydroxy-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-6,9-dihydro(2-^1^3C,1-^1^5N)-1H-purin-6-one
• IUPAC传统名: 9-[(6aR,8R,9S)-9-hydroxy-2,2,4,4-tetraisopropyl-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino(2-^1^3C,1-^1^5N)-1H-purin-6-one
• 别名: 3',5'-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]-guanosine-13C,15N2; 6H-Furo[3,2-f]-1,3,5,2,4-trioxadisilocin, guanosine deriv.-13C,15N2; 3',5'-O-Tetraisopropyldisiloxane Guanosine-13C,15N2; 3',5'-O-[Tetrakis(1-methylethyl)-1,3-disiloxanediyl]guanosine-13C,15N2

登记号

• PubChem SID: 164234358
• PubChem CID: 71752485

理论计算性质

• Acid pKa: 10.156402
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.8293593
• LogD (pH = 7.4): 1.8286949
• Log P: 1.8294
• 摩尔折射率: 123.3309 cm^3
• 极化性: 52.21202 Å^3
• 极化表面积: 142.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T298512

Used in the preparation of nucleotide analogs.