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MethADP sodium salt

CAT: 0931-T12007Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T12007Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
89016-30-8
Target
CD73, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
MethADP is a specific CD73 inhibitor.
Smiles
[Na].[H][C@]1(O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12
Molecular Formula
C11H17N5NaO9P2
Molecular Weight
448.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Adenosine, 5'-[hydrogen (phosphonomethyl)phosphonate], sodium salt
CAS Number89016-30-8
PubChem CID91691113
IUPAC Namesodium [[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate
Molecular FormulaC11H16N5NaO9P2
Molecular Weight447.21
Topological Polar Surface Area226
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity650
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)[O-])O)O)O)N.[Na+]
InChI
InChI=1S/C11H17N5O9P2.Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);/q;+1/p-1/t5-,7-,8+,11-;/m1./s1
InChIKey
RFGZKSPLJPHQMI-RDJRRFHDSA-M
Chemical Structure
2D Structure
2D structure of Adenosine, 5'-[hydrogen (phosphonomethyl)phosphonate], sodium salt
CAS: 89016-30-8
CID: 91691113
Formula: C11H16N5NaO9P2
MW: 447.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.21
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass447.03209538
Monoisotopic Mass447.03209538
Topological Polar Surface Area226 Ų
Heavy Atom Count28
Formal Charge0
Complexity650
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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