({(2S,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-[(20E,22Z)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda⁵,5lambda⁵-diphosphahexacosa-20,2 2-dien-1-yl]tetrahydro-3-furanyl}methyl)phosphonic acid
[CAS# 74418-29-4]

Identification

• Name: ({(2S,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-[(20E,22Z)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda⁵,5lambda⁵-diphosphahexacosa-20,2 2-dien-1-yl]tetrahydro-3-furanyl}methyl)phosphonic acid
• Molecular Formula: C₃₀H₄₈N₇O₁₆P₃S
• Molecular Weight: 887.73
• CAS Registry Number: 74418-29-4
• SMILES: CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3OC(n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3CP(O)(O)=O
• InChI: 1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29?/m1/s1
• InChIKey: YHRBHCTXYJGORE-OHKXNCGGSA-N

Properties

• Density: 1.672g/cm³ (Cal.)