ALPHA,BETA-METHYLENEADENOSINE 5'-TRIPHOSPHATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NYX13NT29D
EPA CompTox DTXSID20223219

Structure

InChI Key CAWZRIXWFRFUQB-IOSLPCCCSA-N
Smiles Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18N5O12P3
Molecular Weight 505.02
AlogP -1.52
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 269.9
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 7292-42-4
NORMAN SUSDAT
FDA SRS NYX13NT29D
PubChem 91557
ChemSpider 2993.0
CONTENTS