Metabolite Tenofovir Monophosphate

Name

Tenofovir Monophosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 367.1922
Monoisotopic: 367.044670883

Chemical Formula

C₉H₁₅N₅O₇P₂

InChI Key

BQDRSOMUPPCKPB-ZCFIWIBFSA-N

InChI

InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

IUPAC Name

{[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

SMILES

C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(=O)OP(O)(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006t-3922000000-8979256e8e33522ceb19
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-43845340ffc59a5b9324
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-bedfc2924b79f7fda2d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gki-0379000000-924364cecbc800f924b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0170-5249000000-52174616411d2fe9c729
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-c63ea1301276056d7d0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9301000000-7fa3faccb074031b52ef

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.0617125	predicted	DarkChem Lite v0.1.0
[M-H]-	153.07333	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.6660125	predicted	DarkChem Lite v0.1.0
[M+H]+	155.76323	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.1832125	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.00497	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4881605
BindingDB: 50478973
ChEMBL: CHEMBL1162283
ZINC: ZINC000022066684
PDBe Ligand: TNM

Predicted Properties

Property	Value	Source
Water Solubility	2.46 mg/mL	ALOGPS
logP	-1	ALOGPS
logP	-3.6	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.65	Chemaxon
pKa (Strongest Basic)	4.73	Chemaxon
Physiological Charge	-3	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	182.91 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	78.41 m³·mol^-1	Chemaxon
Polarizability	29.81 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Tenofovir Monophosphate

Structure for Tenofovir Monophosphate

Collision Cross Sections (CCS)