6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane

C23H32FN3O8 — CID 161314698

IUPAC6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane
SMILESC1COCO1.CC(C)(C)c1ccc(C(=O)C2(N)NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=C2F)cc1
InChIInChI=1S/C20H26FN3O6.C3H6O2/c1-19(2,3)11-6-4-10(5-7-11)16(28)20(22)13(21)8-24(18(29)23-20)17-15(27)14(26)12(9-25)30-17;1-2-5-3-4-1/h4-8,12,14-15,17,25-27H,9,22H2,1-3H3,(H,23,29);1-3H2/t12-,14-,15-,17-,20?;/m1./s1
InChIKeyVJIOXTJEWOVPQI-OZAMUCLBSA-N
MW497.52 g/mol
LogP0.09
Rot. Bonds4

About 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane

6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane (PubChem CID 161314698) has the molecular formula C23H32FN3O8 and a molecular weight of 497.52 g/mol. Its IUPAC name is 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane.

Molecular Properties

Compound Name6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane
PubChem CID161314698
Molecular FormulaC23H32FN3O8
Molecular Weight497.52 g/mol
Exact Mass497.22
IUPAC Name6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane
SMILESC1COCO1.CC(C)(C)c1ccc(C(=O)C2(N)NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=C2F)cc1
InChIInChI=1S/C20H26FN3O6.C3H6O2/c1-19(2,3)11-6-4-10(5-7-11)16(28)20(22)13(21)8-24(18(29)23-20)17-15(27)14(26)12(9-25)30-17;1-2-5-3-4-1/h4-8,12,14-15,17,25-27H,9,22H2,1-3H3,(H,23,29);1-3H2/t12-,14-,15-,17-,20?;/m1./s1
InChIKeyVJIOXTJEWOVPQI-OZAMUCLBSA-N
XLogP0.09
TPSA163.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane with MolForge

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Related Compounds

[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid
CID 172735472
6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one
CID 152771262
6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123571026
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 158538378
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
CID 152770100
6-amino-6-benzoyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-enyl-1H-pyrimidin-2-one
CID 152778405
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoro-2-oxo-4-pyridinyl]acetamide
CID 42638109
hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane?
The IUPAC name of 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane (CID 161314698) is 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane.
What is the SMILES notation for 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane?
The canonical SMILES for 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane is C1COCO1.CC(C)(C)c1ccc(C(=O)C2(N)NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=C2F)cc1.
What is the InChIKey of 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane?
The InChIKey is VJIOXTJEWOVPQI-OZAMUCLBSA-N. The full InChI is InChI=1S/C20H26FN3O6.C3H6O2/c1-19(2,3)11-6-4-10(5-7-11)16(28)20(22)13(21)8-24(18(29)23-20)17-15(27)14(26)12(9-25)30-17;1-2-5-3-4-1/h4-8,12,14-15,17,25-27H,9,22H2,1-3H3,(H,23,29);1-3H2/t12-,14-,15-,17-,20?;/m1./s1.
What are the key properties of 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane?
6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane has a molecular weight of 497.52 g/mol, XLogP of 0.09, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane is sourced from PubChem (CID 161314698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).