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

C22H26F2N4O7 — CID 90123406

IUPAC[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
SMILESCC(C)COC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1
InChIInChI=1S/C22H26F2N4O7/c1-13(2)12-33-21(32)27-16-7-9-28(20(31)26-16)19-22(23,24)18(15(11-29)34-19)35-17(30)6-5-14-4-3-8-25-10-14/h3-4,7-10,13,15,18-19,29H,5-6,11-12H2,1-2H3,(H,26,27,31,32)/t15-,18-,19-/m1/s1
InChIKeyJPSBJVUQERWVBS-ATZDWAIDSA-N
MW496.47 g/mol
LogP1.91
Rot. Bonds9

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

[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate (PubChem CID 90123406) has the molecular formula C22H26F2N4O7 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
PubChem CID90123406
Molecular FormulaC22H26F2N4O7
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC Name[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
SMILESCC(C)COC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1
InChIInChI=1S/C22H26F2N4O7/c1-13(2)12-33-21(32)27-16-7-9-28(20(31)26-16)19-22(23,24)18(15(11-29)34-19)35-17(30)6-5-14-4-3-8-25-10-14/h3-4,7-10,13,15,18-19,29H,5-6,11-12H2,1-2H3,(H,26,27,31,32)/t15-,18-,19-/m1/s1
InChIKeyJPSBJVUQERWVBS-ATZDWAIDSA-N
XLogP1.91
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]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)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?
The IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate (CID 90123406) is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?
The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate is CC(C)COC(=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)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?
The InChIKey is JPSBJVUQERWVBS-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H26F2N4O7/c1-13(2)12-33-21(32)27-16-7-9-28(20(31)26-16)19-22(23,24)18(15(11-29)34-19)35-17(30)6-5-14-4-3-8-25-10-14/h3-4,7-10,13,15,18-19,29H,5-6,11-12H2,1-2H3,(H,26,27,31,32)/t15-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate has a molecular weight of 496.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 90123406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).