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158080-39-8 | 5'-Guanylic acid, 2'-deoxy-7-[2-[(2-hydroxyethyl)thio]ethyl]- (9CI)
CAS No: 158080-39-8 Catalog No: AG001PYM MDL No:
Product Description
Catalog Number:
AG001PYM
Chemical Name:
5'-Guanylic acid, 2'-deoxy-7-[2-[(2-hydroxyethyl)thio]ethyl]- (9CI)
CAS Number:
158080-39-8
Molecular Formula:
C14H24N5O8PS
Molecular Weight:
453.4078
IUPAC Name:
[(2R,3S,5R)-5-[2-amino-7-[2-(2-hydroxyethylsulfanyl)ethyl]-6-oxo-1,8-dihydropurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C14H24N5O8PS/c15-14-16-12-11(13(22)17-14)18(1-3-29-4-2-20)7-19(12)10-5-8(21)9(27-10)6-26-28(23,24)25/h8-10,20-21H,1-7H2,(H2,23,24,25)(H3,15,16,17,22)/t8-,9+,10+/m0/s1
InChI Key:
WQQVNCJZFGHAHD-IVZWLZJFSA-N
SMILES:
OCCSCCN1CN(c2c1c(=O)[nH]c(n2)N)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O
Properties
Complexity:
746
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
453.108g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
453.407g/mol
Monoisotopic Mass:
453.108g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
216A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3
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