[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 3651
• 分子式: C10H17N5O17P4
• 平均质量: 603.160324
• 单一同位素质量: 602.95699063
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: O[C@@H]1[C@@H](O[P@](=O)(OP(=O)(O)O)O)[C@@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)CO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5+,6-,9+/m0/s1
• InChIKey: BUFLLCUFNHESEH-FULWYAMNSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: @guanosine-5',3'-tetraphosphate
• 别名: Guanosine-5',3'-Tetraphosphate

登记号

• PubChem SID: 160967089; 46508997
• PubChem CID: 46936862

理论计算性质

JChem

• Acid pKa: 1.0875807
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -12.6228695
• LogD (pH = 7.4): -13.886048
• Log P: -3.9820416
• 摩尔折射率: 108.1127 cm^3
• 极化性: 43.211178 Å^3
• 极化表面积: 341.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.29
• LOG S: -1.85
• 溶解度: 8.42e+00 g/l

详细说明

DrugBank - DB04022

• Drug Groups: experimental
• Description: Guanosine 5'-diphosphate 2'(3')-diphosphate. A guanine nucleotide containing four phosphate groups. Two phosphate groups are esterified to the sugar moiety in the 5' position and the other two in the 2' or 3' position. This nucleotide serves as a messenger to turn off the synthesis of ribosomal RNA when amino acids are not available for protein synthesis. Synonym: magic spot I. [PubChem]