6D2
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine |
| Formula: | C18 H30 N10 O5 |
| Formal charge: | 0 |
| Formula weight: | 466.495 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-carbamimidamidopropyl)amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CN(CCC(C(O)=O)N)CC1C(O)C(O)C(O1)n3c2c(c(ncn2)N)nc3)CNC(=N)\N |
| InChI | InChI | 1.03 | InChI=1S/C18H30N10O5/c19-9(17(31)32)2-5-27(4-1-3-23-18(21)22)6-10-12(29)13(30)16(33-10)28-8-26-11-14(20)24-7-25-15(11)28/h7-10,12-13,16,29-30H,1-6,19H2,(H,31,32)(H2,20,24,25)(H4,21,22,23)/t9-,10+,12+,13+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | XBMZCXWGTKEJNB-UOYPZJKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(/N)\NCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNC(=N)N)CCC(C(=O)O)N)O)O)N |
