[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate

C24H26F2N4O9 — CID 90123366

IUPAC[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](COC(=O)CCc2cccnc2)O[C@@H](n2ccc(NC(=O)OCC)nc2=O)C1(F)F
InChIInChI=1S/C24H26F2N4O9/c1-3-12-36-23(34)39-19-16(14-37-18(31)8-7-15-6-5-10-27-13-15)38-20(24(19,25)26)30-11-9-17(28-21(30)32)29-22(33)35-4-2/h3,5-6,9-11,13,16,19-20H,1,4,7-8,12,14H2,2H3,(H,28,29,32,33)/t16-,19-,20-/m1/s1
InChIKeyCCCXTSCADYQFOS-NSISKUIASA-N
MW552.49 g/mol
LogP2.62
Rot. Bonds11

About [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate

[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate (PubChem CID 90123366) has the molecular formula C24H26F2N4O9 and a molecular weight of 552.49 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
PubChem CID90123366
Molecular FormulaC24H26F2N4O9
Molecular Weight552.49 g/mol
Exact Mass552.17
IUPAC Name[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](COC(=O)CCc2cccnc2)O[C@@H](n2ccc(NC(=O)OCC)nc2=O)C1(F)F
InChIInChI=1S/C24H26F2N4O9/c1-3-12-36-23(34)39-19-16(14-37-18(31)8-7-15-6-5-10-27-13-15)38-20(24(19,25)26)30-11-9-17(28-21(30)32)29-22(33)35-4-2/h3,5-6,9-11,13,16,19-20H,1,4,7-8,12,14H2,2H3,(H,28,29,32,33)/t16-,19-,20-/m1/s1
InChIKeyCCCXTSCADYQFOS-NSISKUIASA-N
XLogP2.62
TPSA157.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
The IUPAC name of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate (CID 90123366) is [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
The canonical SMILES for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate is C=CCOC(=O)O[C@@H]1[C@@H](COC(=O)CCc2cccnc2)O[C@@H](n2ccc(NC(=O)OCC)nc2=O)C1(F)F.
What is the InChIKey of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
The InChIKey is CCCXTSCADYQFOS-NSISKUIASA-N. The full InChI is InChI=1S/C24H26F2N4O9/c1-3-12-36-23(34)39-19-16(14-37-18(31)8-7-15-6-5-10-27-13-15)38-20(24(19,25)26)30-11-9-17(28-21(30)32)29-22(33)35-4-2/h3,5-6,9-11,13,16,19-20H,1,4,7-8,12,14H2,2H3,(H,28,29,32,33)/t16-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate has a molecular weight of 552.49 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 90123366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).