[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C19H26FN3O8 — CID 57048866

IUPAC[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCC(C)C)nc1=O
InChIInChI=1S/C19H26FN3O8/c1-9(2)6-7-28-19(27)22-16-13(20)8-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h8-10,14-15,17H,6-7H2,1-5H3,(H,21,22,26,27)/t10-,14?,15?,17-/m1/s1
InChIKeyKXINDFSMIQLNEG-ZPUDHQQUSA-N
MW443.43 g/mol
LogP1.76
Rot. Bonds7

About [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 57048866) has the molecular formula C19H26FN3O8 and a molecular weight of 443.43 g/mol. Its IUPAC name is [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID57048866
Molecular FormulaC19H26FN3O8
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCC(C)C)nc1=O
InChIInChI=1S/C19H26FN3O8/c1-9(2)6-7-28-19(27)22-16-13(20)8-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h8-10,14-15,17H,6-7H2,1-5H3,(H,21,22,26,27)/t10-,14?,15?,17-/m1/s1
InChIKeyKXINDFSMIQLNEG-ZPUDHQQUSA-N
XLogP1.76
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 57048866) is [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCC(C)C)nc1=O.
What is the InChIKey of [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is KXINDFSMIQLNEG-ZPUDHQQUSA-N. The full InChI is InChI=1S/C19H26FN3O8/c1-9(2)6-7-28-19(27)22-16-13(20)8-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h8-10,14-15,17H,6-7H2,1-5H3,(H,21,22,26,27)/t10-,14?,15?,17-/m1/s1.
What are the key properties of [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 443.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 57048866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).