1. Primary Information
| English name: | ML RR-S2 CDA ammonium salt |
| CAS No.: | 1638750-96-5 |
| Molecular formula: | C20H30N12O10P2S2 |
| Molecular weight: | 724.6 g/mol |
| SMILES: | C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=S)(O1)[O-])[S-])O.[NH4+].[NH4+] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 99% | 3360 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
diazanium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
4.2 InChI
InChI=1S/C20H24N10O10P2S2.2H3N/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);2*1H3/t7-,8-,11?,12-,13-,14-,19-,20-,41?,42?;;/m1../s1
4.3 InChIKey
VZYXAGGQHVUTHM-LJFXOJISSA-N
4.4 Canonical SMILES
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=S)(O1)[O-])[S-])O.[NH4+].[NH4+]
4.5 Isomeric SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(OC[C@@H]5C([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O1)[S-])O)[O-].[NH4+].[NH4+]
