formycin B   Click here for help

GtoPdb Ligand ID: 4737

PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 2
Topological polar surface area 144.35
Molecular weight 268.08
XLogP 0.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)c1n[nH]c2c1[nH]cnc2=O
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1[nH]cnc2=O
InChI InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
InChI Key MTCJZZBQNCXKAP-KSYZLYKTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
Database Links Click here for help
CAS Registry No. 13877-76-4 (source: Scifinder)
ChEBI CHEBI:42654
GtoPdb PubChem SID 178101448
PubChem CID 72443
RCSB PDB Ligand FMB
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