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OMR : Summary
Code
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OMR
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One-letter code
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X
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Molecule name
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[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate
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Systematic names
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Formula
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C29 H49 N5 O15 P2
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Formal charge
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0
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Molecular weight
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769.671 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OC4OC(COP(=O)(O)OP(OCC3C(C(C(n2c1ncnc(N)c1nc2)O3)O)O)(=O)O)C(O)C4OC(=O)CCCCCCCCCCCCC |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCC(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O |
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IUPAC InChI | InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/t18-,19-,22-,23-,24-,25-,28-,29+/m1/s1 |
IUPAC InChI key | UIDOGMGTRGOBRS-FMKANDLMSA-N |
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wwPDB Information |
Atom count
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100 (51 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2015-03-09
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Last modified at
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2015-12-31
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Status
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Released
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Obsoleted
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Not Assigned
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