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EFdA-TP 3TEA

CAT: 0127-BUP21148-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21148-01Size:1 mg
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CAS Number
2736455-59-5
Purity
=95%
Smiles
CCN(CC)CC.O=P(O)(O)OP(OP(OC[C@]1(O[C@H](C[C@@H]1O)N2C3=NC(F)=NC(N)=C3N=C2)C#C)(O)=O)(O)=O.CCN(CC)CC.CCN(CC)CC

Chemical Information

EFdA-TP 3TEA
CAS Number2736455-59-5
PubChem CID175666816
IUPAC Name[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
Molecular FormulaC30H60FN8O12P3
Molecular Weight836.8
Topological Polar Surface Area269
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count18
Heavy Atom Count54
Formal Charge0
Complexity972
SMILES
CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C12H15FN5O12P3.3C6H15N/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18;3*1-4-7(5-2)6-3/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22);3*4-6H2,1-3H3/t6-,7+,12+;;;/m0.../s1
InChIKey
XDAMGUMOTWMULP-RHMXPULXSA-N
Chemical Structure
2D Structure
2D structure of EFdA-TP 3TEA
CAS: 2736455-59-5
CID: 175666816
Formula: C30H60FN8O12P3
MW: 836.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight836.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count18
Exact Mass836.35275853
Monoisotopic Mass836.35275853
Topological Polar Surface Area269 Ų
Heavy Atom Count54
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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