TM1
2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
Created: | 2011-01-07 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 53 |
Chiral Atom Count | 4 |
Bond Count | 57 |
Aromatic Bond Count | 10 |
Chemical Component Summary | |
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Name | 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate) |
Systematic Name (OpenEye OEToolkits) | [(3aR,4R,6R,6aR)-6-(6-aminopurin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-4-yl]methyl dihydrogen phosphate |
Formula | C16 H15 N8 O13 P |
Molecular Weight | 558.31 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)C5=CC([N+]([O-])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)O |
SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N |
Canonical SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N |
InChI | InChI | 1.03 | InChI=1S/C16H15N8O13P/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(35-15)3-34-38(31,32)33)36-16(37-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-7,11-12,15H,3H2,(H2,17,18,19)(H2,31,32,33)/t6?,7-,11-,12-,15-,16-/m1/s1 |
InChIKey | InChI | 1.03 | OHPXFACYTRBVRA-DLHKNTDHSA-N |