[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate

C16H19F2N3O8 — CID 90123601

IUPAC[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(NC(=O)OCC)nc2=O)C1(F)F
InChIInChI=1S/C16H19F2N3O8/c1-3-7-27-15(25)29-11-9(8-22)28-12(16(11,17)18)21-6-5-10(19-13(21)23)20-14(24)26-4-2/h3,5-6,9,11-12,22H,1,4,7-8H2,2H3,(H,19,20,23,24)/t9-,11-,12-/m1/s1
InChIKeyDIYHEDBKXVZFGR-YUSALJHKSA-N
MW419.34 g/mol
LogP1.04
Rot. Bonds7

About [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate

[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate (PubChem CID 90123601) has the molecular formula C16H19F2N3O8 and a molecular weight of 419.34 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
PubChem CID90123601
Molecular FormulaC16H19F2N3O8
Molecular Weight419.34 g/mol
Exact Mass419.11
IUPAC Name[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(NC(=O)OCC)nc2=O)C1(F)F
InChIInChI=1S/C16H19F2N3O8/c1-3-7-27-15(25)29-11-9(8-22)28-12(16(11,17)18)21-6-5-10(19-13(21)23)20-14(24)26-4-2/h3,5-6,9,11-12,22H,1,4,7-8H2,2H3,(H,19,20,23,24)/t9-,11-,12-/m1/s1
InChIKeyDIYHEDBKXVZFGR-YUSALJHKSA-N
XLogP1.04
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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,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
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
[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 175940641
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 91452016
[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
CID 147001028
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123558
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
CID 149335463
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
[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

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] prop-2-enyl carbonate?
The IUPAC name of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate (CID 90123601) is [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(NC(=O)OCC)nc2=O)C1(F)F.
What is the InChIKey of [(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate?
The InChIKey is DIYHEDBKXVZFGR-YUSALJHKSA-N. The full InChI is InChI=1S/C16H19F2N3O8/c1-3-7-27-15(25)29-11-9(8-22)28-12(16(11,17)18)21-6-5-10(19-13(21)23)20-14(24)26-4-2/h3,5-6,9,11-12,22H,1,4,7-8H2,2H3,(H,19,20,23,24)/t9-,11-,12-/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] prop-2-enyl carbonate?
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate has a molecular weight of 419.34 g/mol, XLogP of 1.04, 7 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] prop-2-enyl carbonate is sourced from PubChem (CID 90123601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).