DPB

(S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-THREO-PENTOFURANOSYL]THYMINE

Created: 2003-09-17
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count4
Bond Count50
Aromatic Bond Count6
2D diagram of DPB
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Chemical Component Summary

Name(S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-THREO-PENTOFURANOSYL]THYMINE
SynonymsDPB-T
Systematic Name (OpenEye OEToolkits)[(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
FormulaC17 H19 N2 O8 P
Molecular Weight410.315
TypeDNA LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1C(=CN(C(=O)N1)C4OC2C(OC(OC2)(c3ccccc3)P(=O)(O)O)C4)C
SMILESCACTVS3.341CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
SMILESOpenEye OEToolkits1.5.0CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccccc4)P(=O)(O)O
Canonical SMILESCACTVS3.341 CC1=CN([C@@H]2C[C@@H]3O[C@@](OC[C@@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]3[C@@H](O2)CO[C@](O3)(c4ccccc4)P(=O)(O)O
InChIInChI1.03 InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
InChIKeyInChI1.03 WTZFKHNHHRPQOU-WSMBLCCSSA-N

Drug Info: DrugBank

DrugBank IDDB02217 
NameDpb-T
Groups experimental
SynonymsDpb-T

Drug Targets

NameTarget SequencePharmacological ActionActions
5'(3')-deoxyribonucleotidase, mitochondrialMIRLGGWCARRLCSAAVPAGRRGAAGGLGLAGGRALRVLVDMDGVLADFE...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 5288101