4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole

C13H19FN6O4 — CID 144985418

IUPAC4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole
SMILESC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.Cn1ccnn1
InChIInChI=1S/C10H14FN3O4.C3H5N3/c1-10(4-15)7(16)6(11)8(18-10)14-3-2-5(12)13-9(14)17;1-6-3-2-4-5-6/h2-3,6-8,15-16H,4H2,1H3,(H2,12,13,17);2-3H,1H3/t6-,7+,8-,10-;/m1./s1
InChIKeyQCMXGNYSRSBXNH-RZHUFPKKSA-N
MW342.33 g/mol
LogP-1.38
Rot. Bonds2

About 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole (PubChem CID 144985418) has the molecular formula C13H19FN6O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole
PubChem CID144985418
Molecular FormulaC13H19FN6O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole
SMILESC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.Cn1ccnn1
InChIInChI=1S/C10H14FN3O4.C3H5N3/c1-10(4-15)7(16)6(11)8(18-10)14-3-2-5(12)13-9(14)17;1-6-3-2-4-5-6/h2-3,6-8,15-16H,4H2,1H3,(H2,12,13,17);2-3H,1H3/t6-,7+,8-,10-;/m1./s1
InChIKeyQCMXGNYSRSBXNH-RZHUFPKKSA-N
XLogP-1.38
TPSA141.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 75309060
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 144766969
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 160719879
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155149152

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole (CID 144985418) is 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole is C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.Cn1ccnn1.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole?
The InChIKey is QCMXGNYSRSBXNH-RZHUFPKKSA-N. The full InChI is InChI=1S/C10H14FN3O4.C3H5N3/c1-10(4-15)7(16)6(11)8(18-10)14-3-2-5(12)13-9(14)17;1-6-3-2-4-5-6/h2-3,6-8,15-16H,4H2,1H3,(H2,12,13,17);2-3H,1H3/t6-,7+,8-,10-;/m1./s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole?
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole has a molecular weight of 342.33 g/mol, XLogP of -1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole is sourced from PubChem (CID 144985418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).