(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,9,12,18-tetrahydroxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-3,12-dione

• ChemBase编号: 126786
• 分子式: C20H24N10O14P2
• 平均质量: 690.410682
• 单一同位素质量: 690.09486876
• SMILES: O=c1nc(N)[nH]c2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O)n1c2[nH]c(nc(=O)c2nc1)N
• Canonical SMILES: O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3OP(=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
• InChIKey: PKFDLKSEZWEFGL-MHARETSRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,9,12,18-tetrahydroxy-2,4,7,11,13,16-hexaoxa-3λ^5,12λ^5-diphosphatricyclo[13.3.0.0^6,^1^0]octadecane-3,12-dione
• IUPAC传统名: cyclic di-gmp
• 别名: Cyclic diguanylate; 3',5'-Cyclic diguanylic acid; c-di-GMP; 5GP-5GP; Cyclic di-GMP

登记号

• CAS号: 61093-23-0
• PubChem SID: 162221114
• PubChem CID: 6323195
• Chemspider ID: 4883312
• 维基百科标题: Cyclic_di-GMP

理论计算性质

• Acid pKa: 1.4607451
• 质子受体: 18
• 质子供体: 8
• LogD (pH = 5.5): -7.54349
• LogD (pH = 7.4): -7.7745852
• Log P: -4.6942377
• 摩尔折射率: 142.5632 cm^3
• 极化性: 55.8388 Å^3
• 极化表面积: 341.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false