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130281-89-9 | 3'-Inosinic acid, 2'-deoxy-8-(9H-fluoren-2-ylamino)-, 5'-(dihydrogen phosphate) (9CI)
CAS No: 130281-89-9 Catalog No: AG000U87 MDL No:
Product Description
Catalog Number:
AG000U87
Chemical Name:
3'-Inosinic acid, 2'-deoxy-8-(9H-fluoren-2-ylamino)-, 5'-(dihydrogen phosphate) (9CI)
CAS Number:
130281-89-9
Molecular Formula:
C23H23N5O10P2
Molecular Weight:
591.4037
IUPAC Name:
[(2R,3S,5R)-5-[8-(9H-fluoren-2-ylamino)-6-oxo-1H-purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
InChI:
InChI=1S/C23H23N5O10P2/c29-22-20-21(24-11-25-22)28(19-9-17(38-40(33,34)35)18(37-19)10-36-39(30,31)32)23(27-20)26-14-5-6-16-13(8-14)7-12-3-1-2-4-15(12)16/h1-6,8,11,17-19H,7,9-10H2,(H,26,27)(H,24,25,29)(H2,30,31,32)(H2,33,34,35)/t17-,18+,19+/m0/s1
InChI Key:
IMZHXGYONDJUMP-IPMKNSEASA-N
SMILES:
Oc1ncnc2c1nc(n2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O)Nc1ccc2c(c1)Cc1c2cccc1
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
591.092g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
591.41g/mol
Monoisotopic Mass:
591.092g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
214A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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