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102029-87-8 | Adenosine 5'-(trihydrogen diphosphate), compd. with cyclohexanamine (1:2) (9CI)
CAS No: 102029-87-8 Catalog No: AG0006EQ MDL No:MFCD00058338
Product Description
Catalog Number:
AG0006EQ
Chemical Name:
Adenosine 5'-(trihydrogen diphosphate), compd. with cyclohexanamine (1:2) (9CI)
CAS Number:
102029-87-8
Molecular Formula:
C22H41N7O10P2
Molecular Weight:
625.5494
MDL Number:
MFCD00058338
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;cyclohexanamine
InChI:
InChI=1S/C10H15N5O10P2.2C6H13N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;2*7-6-4-2-1-3-5-6/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);2*6H,1-5,7H2/t4-,6-,7-,10-;;/m1../s1
InChI Key:
SCOUEIPNDLFPCX-IDIVVRGQSA-N
SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
625.239g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
625.557g/mol
Monoisotopic Mass:
625.239g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
285A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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