H71

8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE

Created:	2006-02-10
Last modified:	2011-06-04

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3 entries where H71 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	16

2D diagram of H71

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Chemical Component Summary
Name	8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
Systematic Name (OpenEye OEToolkits)	8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Formula	C₁₈ H₂₁ I N₆ O₂ S
Molecular Weight	512.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic3cc4OCOc4cc3Sc1nc2c(ncnc2n1CCCNC(C)C)N
SMILES	CACTVS	3.341	CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(N)ncnc14
SMILES	OpenEye OEToolkits	1.5.0	CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4
Canonical SMILES	CACTVS	3.341	CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(N)ncnc14
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4
InChI	InChI	1.03	InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey	InChI	1.03	SUPVGFZUWFMATN-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12638
Name	Zelavespib
Groups	investigational
Description	Zelavespib (PU-H71) has been used in trials studying the treatment of LYMPHOMA, Solid Tumors, Metastatic Solid Tumor, and Myeloproliferative Neoplasms (MPN).
Synonyms	Zelavespib 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine 9H-purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-N-(1-methylethyl)- 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine Zelavespib dihydrochloride
Categories	Antineoplastic Agents Dioxoles Heterocyclic Compounds, Fused-Ring
CAS number	873436-91-0

Related Resource References

Resource Name	Reference
Pharos	CHEMBL200102
PubChem	9549213
ChEMBL	CHEMBL200102

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.