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CXC : Summary
Code
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CXC
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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},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
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Systematic names
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Formula
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C10 H17 N6 O13 P3
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Formal charge
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0
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Molecular weight
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522.196 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)N |
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IUPAC InChI | InChI=1S/C10H17N6O13P3/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1 |
IUPAC InChI key | CABDYDUZLRXGTB-UUOKFMHZSA-N |
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wwPDB Information |
Atom count
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49 (32 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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2019-05-24
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Last modified at
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2022-03-25
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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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