tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C14H19F2N3O6 — CID 175936809

IUPACtert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C14H19F2N3O6/c1-12(2,3)25-10(22)14(19-5-4-8(17)18-11(19)23)13(15,16)9(21)7(6-20)24-14/h4-5,7,9,20-21H,6H2,1-3H3,(H2,17,18,23)/t7-,9-,14-/m1/s1
InChIKeyFNHMVXKWPFQURD-BDCGGMFSSA-N
MW363.32 g/mol
LogP-0.79
Rot. Bonds3

About tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 175936809) has the molecular formula C14H19F2N3O6 and a molecular weight of 363.32 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID175936809
Molecular FormulaC14H19F2N3O6
Molecular Weight363.32 g/mol
Exact Mass363.12
IUPAC Nametert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C14H19F2N3O6/c1-12(2,3)25-10(22)14(19-5-4-8(17)18-11(19)23)13(15,16)9(21)7(6-20)24-14/h4-5,7,9,20-21H,6H2,1-3H3,(H2,17,18,23)/t7-,9-,14-/m1/s1
InChIKeyFNHMVXKWPFQURD-BDCGGMFSSA-N
XLogP-0.79
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2S,4R,5R)-2-dimethylsilyl-3,3-difluoro-5-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidin-2-one
CID 174057845
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
tert-butyl (2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 135134542
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)-3-pentyl-3-silyloxyoxolan-2-yl]pyrimidin-2-one
CID 173140089
4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one
CID 67895065
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one
CID 67768360
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 175936809) is tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is FNHMVXKWPFQURD-BDCGGMFSSA-N. The full InChI is InChI=1S/C14H19F2N3O6/c1-12(2,3)25-10(22)14(19-5-4-8(17)18-11(19)23)13(15,16)9(21)7(6-20)24-14/h4-5,7,9,20-21H,6H2,1-3H3,(H2,17,18,23)/t7-,9-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 363.32 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 175936809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).