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8AF : Summary
Code
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8AF
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One-letter code
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X
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Molecule name
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[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-(9~{H}-fluoren-3-ylamino)-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
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Systematic names
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Formula
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C23 H23 N6 O6 P
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Formal charge
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0
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Molecular weight
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510.439 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC1=NC(=O)c2nc(Nc3ccc4Cc5ccccc5c4c3)n([CH]6C[CH](O)[CH](COP(O)O)O6)c2N1 |
SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc-2c(c1)Cc3c2cc(cc3)Nc4nc5c(n4C6CC(C(O6)COP(O)O)O)NC(=NC5=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=NC(=O)c2nc(Nc3ccc4Cc5ccccc5c4c3)n([C@H]6C[C@H](O)[C@@H](COP(O)O)O6)c2N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc-2c(c1)Cc3c2cc(cc3)Nc4nc5c(n4[C@H]6C[C@@H]([C@H](O6)COP(O)O)O)NC(=NC5=O)N |
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IUPAC InChI | InChI=1S/C23H23N6O6P/c24-22-27-20-19(21(31)28-22)26-23(29(20)18-9-16(30)17(35-18)10-34-36(32)33)25-13-6-5-12-7-11-3-1-2-4-14(11)15(12)8-13/h1-6,8,16-18,30,32-33H,7,9-10H2,(H,25,26)(H3,24,27,28,31)/t16-,17+,18+/m0/s1 |
IUPAC InChI key | VSBNWWDZIACPPS-RCCFBDPRSA-N |
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wwPDB Information |
Atom count
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59 (36 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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2016-06-22
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Last modified at
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2017-05-05
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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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