Structural Complex
Chemical ID: A1JR0
IUPAC Name: (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-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)propyl]amino]-2-azanyl-butanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ncc(CCCNC[C@@H]2CC[C@H](n3cnc4cncnc43)O2)c[nH]1
InChI: InChI=1S/C17H21N7O2/c25-17-20-6-12(7-21-17)2-1-5-18-8-13-3-4-15(26-13)24-11-23-14-9-19-10-22-16(14)24/h6-7,9-11,13,15,18H,1-5,8H2,(H,20,21,25)/t13-,15+/m0/s1
InChI Key: SXTKIFYTLQNPIX-DZGCQCFKSA-N
Physiochemical Descriptor:
Formula: C21 H30 N10 O6
Molecular weight: 518.526
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 7
Rotatable Bonds: 11
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (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-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)propyl]amino]-2-azanyl-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H30N10O6/c22-11(20(34)35)3-5-30(4-1-2-10-6-25-21(36)29-16(10)23)7-12-14(32)15(33)19(37-12)31-9-28-13-17(24)26-8-27-18(13)31/h6,8-9,11-12,14-15,19,32-33H,1-5,7,22H2,(H,34,35)(H2,24,26,27)(H3,23,25,29,36)/t11-,12+,14+,15+,19+/m0/s1
InChIKey InChI 1.06 GLZROOYWSDINLD-QTOWJTHWSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCN(CCCC1=CNC(=O)N=C1N)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
SMILES CACTVS 3.385 N[CH](CCN(CCCC1=CNC(=O)N=C1N)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCC4=CNC(=O)N=C4N)CC[C@@H](C(=O)O)N)O)O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCC4=CNC(=O)N=C4N)CCC(C(=O)O)N)O)O)N
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