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MRS 2279

CAT: 0926-FM30705Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FM30705Size:1 g
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CAS Number
367909-40-8
Synonyms
(1R,2S) -4-[2-gChloro-6- (methylamino) -9H-purin-9-yl]-2- (phosphonooxy) bicyclo[3.1.0]hexane-1-methanol dihydrogen phosphate ester diamm onium salt
Smiles
CNC1=C2C (=NC (=N1) Cl) N (C=N2) [C@H]3C[C@@H] ([C@]4 ([C@@H]3C4) COP (=O) (O) O) OP (=O) (O) O.N.N
Molecular Formula
C13H18ClN5O8P2
Molecular Weight
469.71 g/mol
Controlled
No

Chemical Information

2-Chloro-N-methyl-9-[(1S,2S,4S,5R)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]bicyclo[3.1.0]hexane-2-yl]-9H-purine-6-amine
CAS Number367909-40-8
PubChem CID9847505
IUPAC Name[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
Molecular FormulaC13H18ClN5O8P2
Molecular Weight469.71
XLogP-1.6
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity740
SMILES
CNC1=C2C(=NC(=N1)Cl)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
InChIKey
NDCFGYFBDZLTJB-SMWKGLLFSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-N-methyl-9-[(1S,2S,4S,5R)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]bicyclo[3.1.0]hexane-2-yl]-9H-purine-6-amine
CAS: 367909-40-8
CID: 9847505
Formula: C13H18ClN5O8P2
MW: 469.71
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.71
XLogP3-1.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass469.0319142
Monoisotopic Mass469.0319142
Topological Polar Surface Area189 Ų
Heavy Atom Count29
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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