THYMIDINE 5'-(TRISODIUM HYDROGEN TRIPHOSPHATE)

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

Structure

InChI Key KNVJTOALWGZWAI-UHFFFAOYSA-K
Smiles CC1=CN(C2CC(O)C(COP(=O)(O[Na])OP(=O)(O[Na])OP(=O)(O)O[Na])O2)C(=O)NC1=O
InChI
InChI=1/C10H17N2O14P3.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3/rC10H14N2Na3O14P3/c1-5-3-12(10(18)11-9(5)17)8-2-6(16)7(24-8)4-23-31(21,26-14)29-32(22,27-15)28-30(19,20)25-13/h3,6-8,16H,2,4H2,1H3,(H,19,20)(H,11,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H17N2O14P3.3Na
Molecular Weight 547.94
AlogP -0.43
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 211.4
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 27821-54-1
NORMAN SUSDAT
CONTENTS