2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid

C19H25F2N3O8S — CID 167638186

IUPAC2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid
SMILESC[C@H]1[C@@H](COC(=O)CSCC(=O)O)O[C@@H](n2ccc(NC(=O)OC(C)(C)C)nc2=O)C1(F)F
InChIInChI=1S/C19H25F2N3O8S/c1-10-11(7-30-14(27)9-33-8-13(25)26)31-15(19(10,20)21)24-6-5-12(22-16(24)28)23-17(29)32-18(2,3)4/h5-6,10-11,15H,7-9H2,1-4H3,(H,25,26)(H,22,23,28,29)/t10-,11+,15+/m0/s1
InChIKeyXZPKRDJNJZLJRP-FIXISWKDSA-N
MW493.49 g/mol
LogP2.12
Rot. Bonds8

About 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid (PubChem CID 167638186) has the molecular formula C19H25F2N3O8S and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid
PubChem CID167638186
Molecular FormulaC19H25F2N3O8S
Molecular Weight493.49 g/mol
Exact Mass493.13
IUPAC Name2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid
SMILESC[C@H]1[C@@H](COC(=O)CSCC(=O)O)O[C@@H](n2ccc(NC(=O)OC(C)(C)C)nc2=O)C1(F)F
InChIInChI=1S/C19H25F2N3O8S/c1-10-11(7-30-14(27)9-33-8-13(25)26)31-15(19(10,20)21)24-6-5-12(22-16(24)28)23-17(29)32-18(2,3)4/h5-6,10-11,15H,7-9H2,1-4H3,(H,25,26)(H,22,23,28,29)/t10-,11+,15+/m0/s1
InChIKeyXZPKRDJNJZLJRP-FIXISWKDSA-N
XLogP2.12
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 142893360
tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130327881
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 165157902
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902941
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902928
tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
CID 73442603
[(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
2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 178180046
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-phenylpropanoate
CID 86718324
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate
CID 167559307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid (CID 167638186) is 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid is C[C@H]1[C@@H](COC(=O)CSCC(=O)O)O[C@@H](n2ccc(NC(=O)OC(C)(C)C)nc2=O)C1(F)F.
What is the InChIKey of 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XZPKRDJNJZLJRP-FIXISWKDSA-N. The full InChI is InChI=1S/C19H25F2N3O8S/c1-10-11(7-30-14(27)9-33-8-13(25)26)31-15(19(10,20)21)24-6-5-12(22-16(24)28)23-17(29)32-18(2,3)4/h5-6,10-11,15H,7-9H2,1-4H3,(H,25,26)(H,22,23,28,29)/t10-,11+,15+/m0/s1.
What are the key properties of 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 493.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 167638186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).