bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinothioyl]oxymethyl]phosphinic acid

Systemtic Name: bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinothioyl]oxymethyl]phosphinic acid Openeye Name: bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphinothioyl]oxymethyl]phosphinic acid CAS Name: bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-mercaptophosphinothioyl]oxymethyl]phosphinic acid IUPAC Name: bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxymethyl]phosphinic acid Traditional Name: bis[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-mercapto-thiophosphoryl]oxymethyl]phosphinic acid Formula: C22H31N10O12P3S4 MolecularWeight: 848.722623

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(OCP(=O)(COP(=S)(OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)S)O)S)O)O

Isomeric SMILES

C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(OCP(=O)(COP(=S)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)S)O)S)O)O

InChI

InChI=1S/C22H31N10O12P3S4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(43-21)1-39-46(48,49)41-7-45(37,38)8-42-47(50,51)40-2-10-14(34)16(36)22(44-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,48,49)(H,50,51)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1