C8R

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Summary

Name:8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose
Formula:C15 H21 N5 O14 P2
Formal charge:0
Molecular weight:557.3 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R,4S,5R,8R,10R,13R,14S,15R,16R)-18-amino-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-trien-24-one 8,10-dioxide (non-preferred name)

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2N3C=Nc1n(c(nc12)N)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O
InChIInChI1.03InChI=1S/C15H21N5O14P2/c16-15-18-6-11-17-3-19(12(6)25)13-9(23)7(21)4(32-13)1-30-35(26,27)34-36(28,29)31-2-5-8(22)10(24)14(33-5)20(11)15/h3-5,7-10,13-14,21-24H,1-2H2,(H2,16,18)(H,26,27)(H,28,29)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
InChIKeyInChI1.03RNYBVHDVCKIICB-AIKIOGRUSA-N
SMILES_CANONICALCACTVS3.370Nc1nc2C(=O)[N@]3C=Nc2n1[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O
SMILESCACTVS3.370Nc1nc2C(=O)[N]3C=Nc2n1[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](O)[CH]4O
SMILES_CANONICALOpenEye OEToolkits1.7.6C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3N)C(=O)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O
SMILESOpenEye OEToolkits1.7.6C1C2C(C(C(O2)n3c4c(nc3N)C(=O)N(C=N4)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O
167132
PDB entries from 2020-07-29