Metabolite Lamivudine-triphosphate

Name

Lamivudine-triphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 469.196
Monoisotopic: 468.951103153

Chemical Formula

C₈H₁₄N₃O₁₂P₃S

InChI Key

YLEQMGZZMCJKCN-UHFFFAOYSA-N

InChI

InChI=1S/C8H14N3O12P3S/c9-5-1-2-11(8(12)10-5)6-4-27-7(21-6)3-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)

IUPAC Name

({[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

SMILES

NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

Reactions

Lamivudine

Lamivudine-triphosphate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-054k-8975000000-d631485270dedaaf8465
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0200900000-0314815518c51363b12b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-4535a5ff88400ab7f06e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-0404900000-a6fd238ac52eaff4c467
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0550-1892200000-907c1dd9a167efdf54d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0489000000-b66f98aa88ea64a0ba50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9423100000-2ef6725a71fb3523cd2a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.0981547	predicted	DarkChem Lite v0.1.0
[M-H]-	160.3416	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.2438547	predicted	DarkChem Lite v0.1.0
[M+H]+	164.12138	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.3639547	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.93248	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060640
ChemSpider: 35031764
ChEBI: 180714

Predicted Properties

Property	Value	Source
Water Solubility	12.6 mg/mL	ALOGPS
logP	-0.16	ALOGPS
logP	-2.2	Chemaxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.89	Chemaxon
pKa (Strongest Basic)	4.43	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	227.74 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	87.78 m³·mol^-1	Chemaxon
Polarizability	35.09 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Lamivudine-triphosphate

Structure for Lamivudine-triphosphate

Collision Cross Sections (CCS)