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HJL : Summary
Code 
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HJL
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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~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
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Systematic names 
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Formula 
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C9 H18 N5 O8 P
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Formal charge 
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0
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Molecular weight 
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355.242 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)C(=C(NC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)N1)N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=NC(=O)C(=C(NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)N1)N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N |
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IUPAC InChI  | InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1 |
IUPAC InChI key  | ACIVVGBVOVHFPQ-RPDRRWSUSA-N |
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wwPDB Information |
Atom count 
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41 (23 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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2021-01-14
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Last modified at 
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2021-07-09
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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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