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13050-93-6 | Adenosine 3'-(trihydrogen diphosphate) (9CI)
CAS No: 13050-93-6 Catalog No: AG000UIG MDL No:
Product Description
Catalog Number:
AG000UIG
Chemical Name:
Adenosine 3'-(trihydrogen diphosphate) (9CI)
CAS Number:
13050-93-6
Molecular Formula:
C10H15N5O10P2
Molecular Weight:
427.2011
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphono hydrogen phosphate
InChI:
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)23-10)24-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI Key:
ADDQWUWHJQLXQE-KQYNXXCUSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
427.029g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
427.203g/mol
Monoisotopic Mass:
427.029g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
233A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.8
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