[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate

C23H34F2N4O8 — CID 169179149

IUPAC[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)nc2=O)C1(F)F
InChIInChI=1S/C23H34F2N4O8/c1-11(2)15(28-21(34)37-22(5,6)7)17(31)26-14-8-9-29(20(33)27-14)19-23(24,25)16(13(10-30)35-19)36-18(32)12(3)4/h8-9,11-13,15-16,19,30H,10H2,1-7H3,(H,28,34)(H,26,27,31,33)/t13-,15?,16-,19-/m1/s1
InChIKeyAJMNCZOFTZTRDA-OZTFWRLLSA-N
MW532.54 g/mol
LogP1.82
Rot. Bonds8

About [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate

[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 169179149) has the molecular formula C23H34F2N4O8 and a molecular weight of 532.54 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
PubChem CID169179149
Molecular FormulaC23H34F2N4O8
Molecular Weight532.54 g/mol
Exact Mass532.23
IUPAC Name[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)nc2=O)C1(F)F
InChIInChI=1S/C23H34F2N4O8/c1-11(2)15(28-21(34)37-22(5,6)7)17(31)26-14-8-9-29(20(33)27-14)19-23(24,25)16(13(10-30)35-19)36-18(32)12(3)4/h8-9,11-13,15-16,19,30H,10H2,1-7H3,(H,28,34)(H,26,27,31,33)/t13-,15?,16-,19-/m1/s1
InChIKeyAJMNCZOFTZTRDA-OZTFWRLLSA-N
XLogP1.82
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate 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-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate (CID 169179149) is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)nc2=O)C1(F)F.
What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
The InChIKey is AJMNCZOFTZTRDA-OZTFWRLLSA-N. The full InChI is InChI=1S/C23H34F2N4O8/c1-11(2)15(28-21(34)37-22(5,6)7)17(31)26-14-8-9-29(20(33)27-14)19-23(24,25)16(13(10-30)35-19)36-18(32)12(3)4/h8-9,11-13,15-16,19,30H,10H2,1-7H3,(H,28,34)(H,26,27,31,33)/t13-,15?,16-,19-/m1/s1.
What are the key properties of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 532.54 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 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-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 169179149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).