[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate

C20H22F2N4O7 — CID 90123320

IUPAC[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate
SMILESCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1
InChIInChI=1S/C20H22F2N4O7/c1-2-31-19(30)25-14-7-9-26(18(29)24-14)17-20(21,22)16(13(11-27)32-17)33-15(28)6-5-12-4-3-8-23-10-12/h3-4,7-10,13,16-17,27H,2,5-6,11H2,1H3,(H,24,25,29,30)/t13-,16-,17-/m1/s1
InChIKeyDKILJDNSJVFDOG-KBRIMQKVSA-N
MW468.41 g/mol
LogP1.28
Rot. Bonds8

About [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate

[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate (PubChem CID 90123320) has the molecular formula C20H22F2N4O7 and a molecular weight of 468.41 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate
PubChem CID90123320
Molecular FormulaC20H22F2N4O7
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate
SMILESCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1
InChIInChI=1S/C20H22F2N4O7/c1-2-31-19(30)25-14-7-9-26(18(29)24-14)17-20(21,22)16(13(11-27)32-17)33-15(28)6-5-12-4-3-8-23-10-12/h3-4,7-10,13,16-17,27H,2,5-6,11H2,1H3,(H,24,25,29,30)/t13-,16-,17-/m1/s1
InChIKeyDKILJDNSJVFDOG-KBRIMQKVSA-N
XLogP1.28
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate with MolForge

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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-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate?
The IUPAC name of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate (CID 90123320) is [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate?
The canonical SMILES for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate is CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1.
What is the InChIKey of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate?
The InChIKey is DKILJDNSJVFDOG-KBRIMQKVSA-N. The full InChI is InChI=1S/C20H22F2N4O7/c1-2-31-19(30)25-14-7-9-26(18(29)24-14)17-20(21,22)16(13(11-27)32-17)33-15(28)6-5-12-4-3-8-23-10-12/h3-4,7-10,13,16-17,27H,2,5-6,11H2,1H3,(H,24,25,29,30)/t13-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate?
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate has a molecular weight of 468.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 90123320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).