[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate

C16H23F2N3O5 — CID 162599203

IUPAC[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
SMILESCCCCCOC(=O)O[C@@H]1[C@@H](CC)O[C@@H](n2ccc(N)nc2=O)C1(F)F
InChIInChI=1S/C16H23F2N3O5/c1-3-5-6-9-24-15(23)26-12-10(4-2)25-13(16(12,17)18)21-8-7-11(19)20-14(21)22/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,19,20,22)/t10-,12-,13-/m1/s1
InChIKeyLSDVULUVFGKTTK-RAIGVLPGSA-N
MW375.37 g/mol
LogP2.48
Rot. Bonds7

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate (PubChem CID 162599203) has the molecular formula C16H23F2N3O5 and a molecular weight of 375.37 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
PubChem CID162599203
Molecular FormulaC16H23F2N3O5
Molecular Weight375.37 g/mol
Exact Mass375.16
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
SMILESCCCCCOC(=O)O[C@@H]1[C@@H](CC)O[C@@H](n2ccc(N)nc2=O)C1(F)F
InChIInChI=1S/C16H23F2N3O5/c1-3-5-6-9-24-15(23)26-12-10(4-2)25-13(16(12,17)18)21-8-7-11(19)20-14(21)22/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,19,20,22)/t10-,12-,13-/m1/s1
InChIKeyLSDVULUVFGKTTK-RAIGVLPGSA-N
XLogP2.48
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
CID 155328288
[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
CID 137469462
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 157149406
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,5R)-5-ethyl-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71083164
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate?
The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate (CID 162599203) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate?
The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate is CCCCCOC(=O)O[C@@H]1[C@@H](CC)O[C@@H](n2ccc(N)nc2=O)C1(F)F.
What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate?
The InChIKey is LSDVULUVFGKTTK-RAIGVLPGSA-N. The full InChI is InChI=1S/C16H23F2N3O5/c1-3-5-6-9-24-15(23)26-12-10(4-2)25-13(16(12,17)18)21-8-7-11(19)20-14(21)22/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,19,20,22)/t10-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate?
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate has a molecular weight of 375.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate is sourced from PubChem (CID 162599203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).