5J9
Summary
Name: | 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine |
Formula: | C17 H19 N11 O4 |
Formal charge: | 0 |
Formula weight: | 441.404 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine |
OpenEye OEToolkits | 1.9.2 | 1-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-azanyl-pyrimidin-2-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c12c(c(N)ncn1)ncn2C5C(C(n4cc(CN3C(=O)N=C(C=C3)N)nn4)C(O5)CO)O |
InChI | InChI | 1.03 | InChI=1S/C17H19N11O4/c18-10-1-2-26(17(31)23-10)3-8-4-28(25-24-8)12-9(5-29)32-16(13(12)30)27-7-22-11-14(19)20-6-21-15(11)27/h1-2,4,6-7,9,12-13,16,29-30H,3,5H2,(H2,18,23,31)(H2,19,20,21)/t9-,12-,13-,16-/m1/s1 |
InChIKey | InChI | 1.03 | RYUXRYKLIYXCJZ-RVXWVPLUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(Cc2cn(nn2)[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)n4cnc5c(N)ncnc45)C=C1 |
SMILES | CACTVS | 3.385 | NC1=NC(=O)N(Cc2cn(nn2)[CH]3[CH](O)[CH](O[CH]3CO)n4cnc5c(N)ncnc45)C=C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1c(nnn1C2C(OC(C2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N |