tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate

C15H21F2N3O8 — CID 175949031

IUPACtert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](OC(=O)O)C2(F)F)C(=O)N1
InChIInChI=1S/C15H21F2N3O8/c1-13(2,3)28-10(22)14(18)4-5-20(11(23)19-14)9-15(16,17)8(27-12(24)25)7(6-21)26-9/h4-5,7-9,21H,6,18H2,1-3H3,(H,19,23)(H,24,25)/t7-,8-,9-,14?/m1/s1
InChIKeyCHNQXHLRZJTTKV-COIMTTGGSA-N
MW409.34 g/mol
LogP-0.06
Rot. Bonds4

About tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate

tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate (PubChem CID 175949031) has the molecular formula C15H21F2N3O8 and a molecular weight of 409.34 g/mol. Its IUPAC name is tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
PubChem CID175949031
Molecular FormulaC15H21F2N3O8
Molecular Weight409.34 g/mol
Exact Mass409.13
IUPAC Nametert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](OC(=O)O)C2(F)F)C(=O)N1
InChIInChI=1S/C15H21F2N3O8/c1-13(2,3)28-10(22)14(18)4-5-20(11(23)19-14)9-15(16,17)8(27-12(24)25)7(6-21)26-9/h4-5,7-9,21H,6,18H2,1-3H3,(H,19,23)(H,24,25)/t7-,8-,9-,14?/m1/s1
InChIKeyCHNQXHLRZJTTKV-COIMTTGGSA-N
XLogP-0.06
TPSA160.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate (CID 175949031) is tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate is CC(C)(C)OC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](OC(=O)O)C2(F)F)C(=O)N1.
What is the InChIKey of tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
The InChIKey is CHNQXHLRZJTTKV-COIMTTGGSA-N. The full InChI is InChI=1S/C15H21F2N3O8/c1-13(2,3)28-10(22)14(18)4-5-20(11(23)19-14)9-15(16,17)8(27-12(24)25)7(6-21)26-9/h4-5,7-9,21H,6,18H2,1-3H3,(H,19,23)(H,24,25)/t7-,8-,9-,14?/m1/s1.
What are the key properties of tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate has a molecular weight of 409.34 g/mol, XLogP of -0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 175949031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).