6MQ
Summary
| Name: | methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside |
| Formula: | C18 H22 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 402.404 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside |
| OpenEye OEToolkits | 2.0.4 | 2-[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-azanyl-3,7-dihydroimidazo[4,5-g]quinazolin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COC4C5C(C(CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H22N6O5/c1-18(2)28-12-11(27-15(26-3)13(12)29-18)6-20-17-22-9-4-7-8(5-10(9)23-17)21-16(19)24-14(7)25/h4-5,11-13,15H,6H2,1-3H3,(H2,20,22,23)(H3,19,21,24,25)/t11-,12-,13-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | DVNDKLBXQGGFSV-RGCMKSIDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@H]5OC(C)(C)O[C@@H]15 |
| SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH]5OC(C)(C)O[CH]15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1(OC2C(OC(C2O1)OC)CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C |
