GJV
Summary
| Name: | 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine |
| Formula: | C13 H21 N8 O3 |
| Formal charge: | 1 |
| Formula weight: | 337.358 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine |
| OpenEye OEToolkits | 1.7.6 | [[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(c2c(nc1)n(cn2)C3C(C(O)C(O3)CCCNC(\N)=[NH2+])O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H20N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h4-6,8-9,12,22-23H,1-3H2,(H2,14,18,19)(H4,15,16,17)/p+1/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | NGQAXJZDWQDSQY-WOUKDFQISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=[NH2+])NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | NC(=[NH2+])NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCCNC(=[NH2+])N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCCNC(=[NH2+])N)O)O)N |
