Structural Complex
Chemical ID: 6MQ
IUPAC 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
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2cc3[nH]c(NC[C@H]4OC[C@@H]5OCO[C@@H]54)nc3cc12
InChI: InChI=1S/C15H15N5O4/c21-14-7-1-9-10(2-8(7)17-5-18-14)20-15(19-9)16-3-11-13-12(4-22-11)23-6-24-13/h1-2,5,11-13H,3-4,6H2,(H2,16,19,20)(H,17,18,21)/t11-,12+,13-/m1/s1
InChI Key: VLUCRLLQAFWTRU-FRRDWIJNSA-N
Physiochemical Descriptor:
Formula: C18 H22 N6 O5
Molecular weight: 402.404
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 29
Systematic name
Program Version Descriptor
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
Chemical Database Mapping
Database Reference ID
PubChem 135567187
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