9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl]-2-amino-6,9-dihydro-3H-purin-6-one

• ChemBase编号: 126787
• 分子式: C10H12N5O7P
• 平均质量: 345.205341
• 单一同位素质量: 345.04743438
• SMILES: O=c1nc(N)[nH]c2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O[C@H]2[C@H]1O)O
• Canonical SMILES: O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
• InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-6-yl]-2-amino-6,9-dihydro-3H-purin-6-one
• IUPAC传统名: cyclic guanosine monophosphate
• 别名: cGMP; 3',5'-cyclic GMP; Guanosine cyclic monophosphate; Cyclic 3',5'-GMP; Guanosine 3',5'-cyclic phosphate; Cyclic guanosine monophosphate

登记号

• CAS号: 7665-99-8
• PubChem SID: 162221115
• PubChem CID: 24316
• CHEBI ID: 16356
• CHEMBL: 395336
• Chemspider ID: 22734
• IUPHAR配体索引: 2347
• 医学主题词(MeSH): Cyclic+GMP
• 维基百科标题: Cyclic_guanosine_monophosphate

理论计算性质

• Acid pKa: 1.7620629
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -3.771778
• LogD (pH = 7.4): -3.8872955
• Log P: -2.3542771
• 摩尔折射率: 71.2816 cm^3
• 极化性: 27.9194 Å^3
• 极化表面积: 170.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true