[(3R,4R,5R)-2-(6-azanyl-8-azido-purin-9-yl)-5-methyl-4-(2,4,6-trinitrophenoxy)oxolan-3-yl]oxy dihydrogen phosphate

Systemtic Name: [(3R,4R,5R)-2-(6-azanyl-8-azido-purin-9-yl)-5-methyl-4-(2,4,6-trinitrophenoxy)oxolan-3-yl]oxy dihydrogen phosphate Openeye Name: [(3R,4R,5R)-2-(6-amino-8-azido-purin-9-yl)-5-methyl-4-(2,4,6-trinitrophenoxy)tetrahydrofuran-3-yl]oxy dihydrogen phosphate CAS Name: [(3R,4R,5R)-2-(6-amino-8-azido-9-purinyl)-5-methyl-4-(2,4,6-trinitrophenoxy)-3-oxolanyl]oxy dihydrogen phosphate IUPAC Name: [(3R,4R,5R)-2-(6-amino-8-azidopurin-9-yl)-5-methyl-4-(2,4,6-trinitrophenoxy)oxolan-3-yl]oxy dihydrogen phosphate Traditional Name: [(3R,4R,5R)-2-(6-amino-8-azido-purin-9-yl)-5-methyl-4-(2,4,6-trinitrophenoxy)tetrahydrofuran-3-yl]oxy dihydrogen phosphate Formula: C16H14N11O13P MolecularWeight: 599.322021

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(O1)N2C3=C(C(=NC=N3)N)N=C2N=[N+]=[N-])OOP(=O)(O)O)OC4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[C@@H]1[C@H]([C@H](C(O1)N2C3=C(C(=NC=N3)N)N=C2N=[N+]=[N-])OOP(=O)(O)O)OC4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H14N11O13P/c1-5-10(38-11-7(26(30)31)2-6(25(28)29)3-8(11)27(32)33)12(39-40-41(34,35)36)15(37-5)24-14-9(13(17)19-4-20-14)21-16(24)22-23-18/h2-5,10,12,15H,1H3,(H2,17,19,20)(H2,34,35,36)/t5-,10-,12-,15?/m1/s1