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BMS-707035

CAT: 0607-A4069-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A4069-50Size:50 mg
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Description
HIV-I integrase inhibitor,potent and specific
CAS Number
729607-74-3
Product Name Alternative
2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
Field of Research
Proteases HIV Integrase
Purity
0.9968
Solubility
insoluble in EtOH; insoluble in H2O; ≥41 mg/mL in DMSO
Smiles
CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
Molecular Formula
C17H19FN4O5S
Molecular Weight
410.4
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Bms-707035

HIV Integrase Inhibitor is under investigation in clinical trial NCT00397566 (A Multiple Ascending Dose Study of BMS-707035 in HIV-1 Infected Subjects).

CAS Number729607-74-3
PubChem CID54682040
IUPAC Name2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
Molecular FormulaC17H19FN4O5S
Molecular Weight410.4
XLogP1
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity812
SMILES
CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
InChIKey
VNIWZCGZPBJWBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms-707035
CAS: 729607-74-3
CID: 54682040
Formula: C17H19FN4O5S
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass410.10601905
Monoisotopic Mass410.10601905
Topological Polar Surface Area128 Ų
Heavy Atom Count28
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS3605789-01BMS-707035
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