[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C17H25ClFN3O7 — CID 22821026

IUPAC[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.Cl
InChIInChI=1S/C17H24FN3O7.ClH/c1-7(2)10(19)15(23)25-6-9-11-12(28-17(3,4)27-11)14(26-9)21-5-8(18)13(22)20-16(21)24;/h5,7,9-12,14H,6,19H2,1-4H3,(H,20,22,24);1H/t9-,10+,11-,12-,14-;/m1./s1
InChIKeyCVGNSNAFSRTOHG-PXJVFQINSA-N
MW437.85 g/mol
LogP0.04
Rot. Bonds5

About [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 22821026) has the molecular formula C17H25ClFN3O7 and a molecular weight of 437.85 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID22821026
Molecular FormulaC17H25ClFN3O7
Molecular Weight437.85 g/mol
Exact Mass437.14
IUPAC Name[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.Cl
InChIInChI=1S/C17H24FN3O7.ClH/c1-7(2)10(19)15(23)25-6-9-11-12(28-17(3,4)27-11)14(26-9)21-5-8(18)13(22)20-16(21)24;/h5,7,9-12,14H,6,19H2,1-4H3,(H,20,22,24);1H/t9-,10+,11-,12-,14-;/m1./s1
InChIKeyCVGNSNAFSRTOHG-PXJVFQINSA-N
XLogP0.04
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 22821026) is [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.Cl.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is CVGNSNAFSRTOHG-PXJVFQINSA-N. The full InChI is InChI=1S/C17H24FN3O7.ClH/c1-7(2)10(19)15(23)25-6-9-11-12(28-17(3,4)27-11)14(26-9)21-5-8(18)13(22)20-16(21)24;/h5,7,9-12,14H,6,19H2,1-4H3,(H,20,22,24);1H/t9-,10+,11-,12-,14-;/m1./s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 437.85 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 22821026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).