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YM758 Phosphate

CAT: 0013-GTR19196121-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196121-02Size:50 mg
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Description
YM758 Phosphate
CAS Number
312752-86-6
Field of Research
Metabolism Research
Smiles
P (=O) (O) (O) O.C (=O) (N1CC=2C (=CC (OC) =C (OC) C2) CC1) [C@H]3CN (CCNC (=O) C4=CC=C (F) C=C4) CCC3
Molecular Formula
C26H35FN3O8P
Molecular Weight
567.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

YM-758 monophosphate
CAS Number312752-86-6
PubChem CID9894204
IUPAC NameN-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluorobenzamide;phosphoric acid
Molecular FormulaC26H35FN3O8P
Molecular Weight567.5
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity737
SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)[C@@H]3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC.OP(=O)(O)O
InChI
InChI=1S/C26H32FN3O4.H3O4P/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18;1-5(2,3)4/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31);(H3,1,2,3,4)/t20-;/m1./s1
InChIKey
ZYPKBNXZBIMKAY-VEIFNGETSA-N
Chemical Structure
2D Structure
2D structure of YM-758 monophosphate
CAS: 312752-86-6
CID: 9894204
Formula: C26H35FN3O8P
MW: 567.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass567.21458024
Monoisotopic Mass567.21458024
Topological Polar Surface Area149 Ų
Heavy Atom Count39
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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T29191-01YM758 Phosphate
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M26513-01YM758
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246975-01Tricresyl Phosphate (Tritolyl Phosphate)
MA-0105Phosphate
3121325Calcium hydrogen phosphate (Dicalcium phosphate)
3122045Dicalcium phosphate (Calcium hydrogen phosphate)
042570-01Tri-Calcium Phosphate (Calcium Phosphate Tribasic)
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