2-[4-[2-[oxidanyl-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxy-phosphoryl]oxyethyl]piperazin-1-yl]ethanesulfonic acid

Systemtic Name: 2-[4-[2-[oxidanyl-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxy-phosphoryl]oxyethyl]piperazin-1-yl]ethanesulfonic acid Openeye Name: 2-[4-[2-[hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexoxy)phosphoryl]oxyethyl]piperazin-1-yl]ethanesulfonic acid CAS Name: 2-[4-[2-[hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl]oxyethyl]-1-piperazinyl]ethanesulfonic acid IUPAC Name: 2-[4-[2-[hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl]oxyethyl]piperazin-1-yl]ethanesulfonic acid Traditional Name: 2-[4-[2-[hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexoxy)phosphoryl]oxyethyl]piperazino]ethanesulfonic acid Formula: C14H34N2O27P6S MolecularWeight: 880.324526

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCOP(=O)(O)OC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)CCS(=O)(=O)O

Isomeric SMILES

C1CN(CCN1CCOP(=O)(O)OC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)CCS(=O)(=O)O

InChI

InChI=1S/C14H34N2O27P6S/c17-44(18,19)38-9-10(39-45(20,21)22)12(41-47(26,27)28)14(13(42-48(29,30)31)11(9)40-46(23,24)25)43-49(32,33)37-7-5-15-1-3-16(4-2-15)6-8-50(34,35)36/h9-14H,1-8H2,(H,32,33)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H,34,35,36)