Dazostinag
7-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
Molecular Identity
Dazostinag
7-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID: 141687654
2D Structure
Properties
C21H22F2N8O10P2S2
Molecular Formula
710.50
Molecular Weight
g/mol
710.0344
Exact Mass
Da
-1.2
XLogP
Drug-like (Lipinski: < 5)
262
TPSA
May have limited oral absorption
5
H-Bond Donors
19
H-Bond Acceptors
1300
Complexity
SMILES
Canonical SMILES
SMILES: C1C2C(C(C(O2)N3C=C(C4=C3N=CNC4=O)F)OP(=S)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)F)OP(=O)(O1)S)O)OIsomeric SMILES
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C3N=CNC4=O)F)OP(=S)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)F)OP(=O)(O1)S)O)OSynonyms(12)
Dazostinagdazostinag [INN]DAZOSTINAG [USAN]W4RT71M1YDCHEMBL6067966SCHEMBL20224916SCHEMBL22972893SCHEMBL23211621TAK 676 [WHO-DD]7-((2R,5R,7R,8R,10R,12aR,14R,15R,15aR,16R)-14-(6-Amino-9H-purin-9-yl)-15-fluoro-16-hydroxy-2,10-dimercapto-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11]pentaoxa[2,10]diphosphacyclotetradecin-7-yl)-5-fluoro-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one7-Deazainosine, [P(R)]-2'-deoxy-2'-fluoro-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thioadenylyl-(3'-->5')-7-fluoro-, cyclic (2'-->5')-nucleotidecyclo[(P3'R)-2'-deoxy-2'-fluoro-P-thioadenylyl-(3'-->5')-(P2'R)-7-fluoro-P-thio-7-deazainosinyl-(2'-->5')]
Data from PubChem (NCBI)
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