[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate

C20H29FN2O7 — CID 177260929

IUPAC[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(OCC=C(C)C)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H29FN2O7/c1-5-13(6-2)18(26)29-11-20(21)16(25)15(24)17(30-20)23-9-7-14(22-19(23)27)28-10-8-12(3)4/h7-9,13,15-17,24-25H,5-6,10-11H2,1-4H3/t15-,16+,17-,20-/m1/s1
InChIKeyJIYYLEZBIDMVMK-AXVVYFOYSA-N
MW428.46 g/mol
LogP1.48
Rot. Bonds9

About [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate

[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate (PubChem CID 177260929) has the molecular formula C20H29FN2O7 and a molecular weight of 428.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate
PubChem CID177260929
Molecular FormulaC20H29FN2O7
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(OCC=C(C)C)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H29FN2O7/c1-5-13(6-2)18(26)29-11-20(21)16(25)15(24)17(30-20)23-9-7-14(22-19(23)27)28-10-8-12(3)4/h7-9,13,15-17,24-25H,5-6,10-11H2,1-4H3/t15-,16+,17-,20-/m1/s1
InChIKeyJIYYLEZBIDMVMK-AXVVYFOYSA-N
XLogP1.48
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate (CID 177260929) is [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate is CCC(CC)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(OCC=C(C)C)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate?
The InChIKey is JIYYLEZBIDMVMK-AXVVYFOYSA-N. The full InChI is InChI=1S/C20H29FN2O7/c1-5-13(6-2)18(26)29-11-20(21)16(25)15(24)17(30-20)23-9-7-14(22-19(23)27)28-10-8-12(3)4/h7-9,13,15-17,24-25H,5-6,10-11H2,1-4H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate?
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate has a molecular weight of 428.46 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[4-(3-methylbut-2-enoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-ethylbutanoate is sourced from PubChem (CID 177260929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).