Metabolite M1 (Letermovir)

Name

M1 (Letermovir)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 748.685
Monoisotopic: 748.236756027

Chemical Formula

C₃₅H₃₆F₄N₄O₁₀

InChI Key

OQSXHRUEYIZPIS-ZEUUPXODSA-N

InChI

InChI=1S/C35H36F4N4O10/c1-50-20-6-3-5-19(16-20)41-11-13-42(14-12-41)34-40-27-21(7-4-8-22(27)36)23(43(34)24-15-18(35(37,38)39)9-10-25(24)51-2)17-26(44)52-33-30(47)28(45)29(46)31(53-33)32(48)49/h3-10,15-16,23,28-31,33,45-47H,11-14,17H2,1-2H3,(H,48,49)/t23-,28-,29-,30+,31-,33+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-({2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]1(OC(=O)C[C@@H]2N(C(=NC3=C2C=CC=C3F)N2CCN(CC2)C2=CC(OC)=CC=C2)C2=CC(=CC=C2OC)C(F)(F)F)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0100030900-d5b8ef4a7d7641df499f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-1200090400-ee1f723347c0c81f8f8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5a-0100094600-3aba4224e8d1a8fc66f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uds-1100093300-d4f2028ba61962309cc4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0401098200-e4a1f9d51f80bfe9a362
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fs-0020495400-14b24eb360473aa998ee

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	240.0986	predicted	DeepCCS 1.0 (2019)
[M+H]+	242.47893	predicted	DeepCCS 1.0 (2019)
[M+Na]+	248.32243	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0593 mg/mL	ALOGPS
logP	2.91	ALOGPS
logP	2.71	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.69	Chemaxon
pKa (Strongest Basic)	6.68	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	174.06 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	179.74 m³·mol^-1	Chemaxon
Polarizability	69.77 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite M1 (Letermovir)

Structure for M1 (Letermovir)

Collision Cross Sections (CCS)