[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H36FN3O11 — CID 177261189

IUPAC[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C24H36FN3O11/c1-12(2)15(26-21(34)39-23(5,6)7)20(33)36-10-24(25)17(31)16(30)18(38-24)27-9-8-14(29)28(22(27)35)11-37-19(32)13(3)4/h8-9,12-13,15-18,30-31H,10-11H2,1-7H3,(H,26,34)/t15-,16+,17-,18+,24+/m0/s1
InChIKeyIWBLRRAKIRYSQQ-SOPQBFQFSA-N
MW561.56 g/mol
LogP0.18
Rot. Bonds9

About [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 177261189) has the molecular formula C24H36FN3O11 and a molecular weight of 561.56 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID177261189
Molecular FormulaC24H36FN3O11
Molecular Weight561.56 g/mol
Exact Mass561.23
IUPAC Name[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C24H36FN3O11/c1-12(2)15(26-21(34)39-23(5,6)7)20(33)36-10-24(25)17(31)16(30)18(38-24)27-9-8-14(29)28(22(27)35)11-37-19(32)13(3)4/h8-9,12-13,15-18,30-31H,10-11H2,1-7H3,(H,26,34)/t15-,16+,17-,18+,24+/m0/s1
InChIKeyIWBLRRAKIRYSQQ-SOPQBFQFSA-N
XLogP0.18
TPSA184.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 177261189) is [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IWBLRRAKIRYSQQ-SOPQBFQFSA-N. The full InChI is InChI=1S/C24H36FN3O11/c1-12(2)15(26-21(34)39-23(5,6)7)20(33)36-10-24(25)17(31)16(30)18(38-24)27-9-8-14(29)28(22(27)35)11-37-19(32)13(3)4/h8-9,12-13,15-18,30-31H,10-11H2,1-7H3,(H,26,34)/t15-,16+,17-,18+,24+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 561.56 g/mol, XLogP of 0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 177261189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).