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16174-59-7 | 3'-Guanylic acid, 2'-deoxy-, 5'-(dihydrogen phosphate)
CAS No: 16174-59-7 Catalog No: AG001VUW MDL No:
Product Description
Catalog Number:
AG001VUW
Chemical Name:
3'-Guanylic acid, 2'-deoxy-, 5'-(dihydrogen phosphate)
CAS Number:
16174-59-7
Molecular Formula:
C10H15N5O10P2
Molecular Weight:
427.2011
IUPAC Name:
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
InChI:
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4(25-27(20,21)22)5(24-6)2-23-26(17,18)19/h3-6H,1-2H2,(H2,17,18,19)(H2,20,21,22)(H3,11,13,14,16)/t4-,5+,6+/m0/s1
InChI Key:
HLOADLNVPDIIIB-KVQBGUIXSA-N
SMILES:
Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O
Properties
Complexity:
723
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
427.029g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
12
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:
228A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
Literature
| Title | Journal |
|---|---|
| First principles calculations of the tautomers and pK(a) values of 8-oxoguanine: implications for mutagenicity and repair. | Chemical research in toxicology 20020801 |
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