71989-18-9 Purity
98%
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Specification
The molecular formula is C10H16N5O12P3.
The molecular weight is 491.18 g/mol.
The synonyms include Cordycepin triphosphate, 3'-Deoxyadenosine 5'-triphosphate, CoTP, 3'-dATP, and more.
The IUPAC name is [[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
The InChI is InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1.
The InChIKey is NLIHPCYXRYQPSD-BAJZRUMYSA-N.
The canonical SMILES is C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
The CAS number is 73-04-1.
The ChEMBL ID is CHEMBL480329.
The molecular weight is 491.18 g/mol, and the XLogP3 is -4.5.