[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate

C15H21FN2O7 — CID 154003416

IUPAC[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate
SMILESCC(C)(C)[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)O
InChIInChI=1S/C15H21FN2O7/c1-13(2,3)15(7-19)9(24-12(22)23)14(4,16)10(25-15)18-6-5-8(20)17-11(18)21/h5-6,9-10,19H,7H2,1-4H3,(H,22,23)(H,17,20,21)/t9-,10+,14+,15+/m0/s1
InChIKeyKSECRTVJHVTMJV-UNNXFLIFSA-N
MW360.34 g/mol
LogP0.63
Rot. Bonds3

About [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate

[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate (PubChem CID 154003416) has the molecular formula C15H21FN2O7 and a molecular weight of 360.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate
PubChem CID154003416
Molecular FormulaC15H21FN2O7
Molecular Weight360.34 g/mol
Exact Mass360.13
IUPAC Name[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate
SMILESCC(C)(C)[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)O
InChIInChI=1S/C15H21FN2O7/c1-13(2,3)15(7-19)9(24-12(22)23)14(4,16)10(25-15)18-6-5-8(20)17-11(18)21/h5-6,9-10,19H,7H2,1-4H3,(H,22,23)(H,17,20,21)/t9-,10+,14+,15+/m0/s1
InChIKeyKSECRTVJHVTMJV-UNNXFLIFSA-N
XLogP0.63
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 56959461
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(2R,3R,5R)-3-chloro-5-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137380939
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate (CID 154003416) is [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate is CC(C)(C)[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)O.
What is the InChIKey of [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate?
The InChIKey is KSECRTVJHVTMJV-UNNXFLIFSA-N. The full InChI is InChI=1S/C15H21FN2O7/c1-13(2,3)15(7-19)9(24-12(22)23)14(4,16)10(25-15)18-6-5-8(20)17-11(18)21/h5-6,9-10,19H,7H2,1-4H3,(H,22,23)(H,17,20,21)/t9-,10+,14+,15+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate?
[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate has a molecular weight of 360.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate is sourced from PubChem (CID 154003416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).