MRS2179   Click here for help

GtoPdb Ligand ID: 1720

Synonyms: MRS-2179
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 223.66
Molecular weight 423.03
XLogP -3.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNc1ncnc2c1ncn2C1CC(C(O1)COP(=O)(O)[O-])OP(=O)(O)[O-]
Isomeric SMILES CNc1ncnc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)[O-])OP(=O)(O)[O-]
InChI InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-2/t6-,7+,8+/m0/s1
InChI Key CCPLITQNIFLYQB-XLPZGREQSA-L
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-[(hydroxy-oxidophosphoryl)oxymethyl]-5-(6-methylaminopurin-9-yl)oxolan-3-yl] hydrogen phosphate
Synonyms Click here for help
MRS-2179
Database Links Click here for help
CAS Registry No. 101204-49-3 (source: Scifinder)
GtoPdb PubChem SID 135650654
PubChem CID 24867852
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