Showing Metabocard for 3',3'-cGAMP (BASm0005054)
| Common Name | 3',3'-cgamp |
|---|---|
| Description | This compound belongs to the family of Purine Ribonucleoside Monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. |
| Structure | |
| Molecular Formula | C20H24N10O13P2 |
| Average Mass | 674.41130 |
| Monoisotopic Mass | 674.09995 |
| IUPAC Name | (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-9H-purin-9-yl)-3,9,12,18-tetrahydroxy-17-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione |
| Traditional Name | (1s,6r,8r,9r,10s,15r,17r,18r)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-17-(6-hydroxy-2-imino-3h-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione |
| CAS Registry Number | Not Available |
| SMILES | Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 |
| InChI Identifier | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 |
| InChI Key | RFCBNSCSPXMEBK-INFSMZHSSA-N |
| CHEBI ID | CHEBI:71501 |
| HMDB ID | HMDB0060465 |
| State | Not Available |
| Water Solubility | 3.63e+00 g/l |
| logP | -1.44 |
| logS | -2.27 |
| pKa (Strongest Acidic) | 1.53 |
| pKa (Strongest Basic) | 5.23 |
| Hydrogen Acceptor Count | 17 |
| Hydrogen Donor Count | 8 |
| Polar Surface Area | 326.35 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | -2 |
| Formal Charge | 0 |
| Refractivity | 152.59 m³·mol⁻¹ |
| Polarizability | 59.04 |