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(2RS) -FPMPA

CAT: 0127-BUP02790-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02790-06Size:200 mg
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CAS Number
135295-27-1
Synonyms
FPMPA
Purity
=98%
Smiles
C(C(OCP(=O)(O)O)CF)N1C=2C(N=C1)=C(N)N=CN2

Chemical Information

9-(3-Fluoro-2-phosphonylmethoxypropyl)adenine

highly selective antiretroviral agent in vivo & vitro; structure given in first source

CAS Number135295-27-1
PubChem CID122652
IUPAC Name[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
Molecular FormulaC9H13FN5O4P
Molecular Weight305.20
XLogP-1.6
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity372
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC(CF)OCP(=O)(O)O)N
InChI
InChI=1S/C9H13FN5O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)
InChIKey
BFZJTDBFUROXJA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-(3-Fluoro-2-phosphonylmethoxypropyl)adenine
CAS: 135295-27-1
CID: 122652
Formula: C9H13FN5O4P
MW: 305.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.20
XLogP3-1.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass305.06891907
Monoisotopic Mass305.06891907
Topological Polar Surface Area136 Ų
Heavy Atom Count20
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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