[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C17H17F2N3O8 — CID 165157902

IUPAC[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESC#CCOC(=O)Nc1ccn(C2OC(COC(C)=O)C(OC(C)=O)C2(F)F)c(=O)n1
InChIInChI=1S/C17H17F2N3O8/c1-4-7-27-16(26)21-12-5-6-22(15(25)20-12)14-17(18,19)13(29-10(3)24)11(30-14)8-28-9(2)23/h1,5-6,11,13-14H,7-8H2,2-3H3,(H,20,21,25,26)
InChIKeySTCLXBYOEXAKEM-UHFFFAOYSA-N
MW429.33 g/mol
LogP0.45
Rot. Bonds6

About [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 165157902) has the molecular formula C17H17F2N3O8 and a molecular weight of 429.33 g/mol. Its IUPAC name is [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID165157902
Molecular FormulaC17H17F2N3O8
Molecular Weight429.33 g/mol
Exact Mass429.10
IUPAC Name[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESC#CCOC(=O)Nc1ccn(C2OC(COC(C)=O)C(OC(C)=O)C2(F)F)c(=O)n1
InChIInChI=1S/C17H17F2N3O8/c1-4-7-27-16(26)21-12-5-6-22(15(25)20-12)14-17(18,19)13(29-10(3)24)11(30-14)8-28-9(2)23/h1,5-6,11,13-14H,7-8H2,2-3H3,(H,20,21,25,26)
InChIKeySTCLXBYOEXAKEM-UHFFFAOYSA-N
XLogP0.45
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601
[(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
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
[(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
[(2R,5R)-4,4-difluoro-5-[2-oxo-4-[(2-trimethylsilylacetyl)amino]pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 69121741
[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 169179146
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
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
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 165157902) is [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is C#CCOC(=O)Nc1ccn(C2OC(COC(C)=O)C(OC(C)=O)C2(F)F)c(=O)n1.
What is the InChIKey of [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is STCLXBYOEXAKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O8/c1-4-7-27-16(26)21-12-5-6-22(15(25)20-12)14-17(18,19)13(29-10(3)24)11(30-14)8-28-9(2)23/h1,5-6,11,13-14H,7-8H2,2-3H3,(H,20,21,25,26).
What are the key properties of [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 429.33 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 165157902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).