Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key LQEBEXMHBLQMDB-JGQUBWHWSA-N
Smiles CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O
InChI
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25N5O15P2
Molecular Weight 589.08
AlogP -3.36
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 312.48
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 15839-70-0
NORMAN SUSDAT
PubChem 10918995
ChemSpider 388350.0