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

C19H26FN3O8 — CID 71315870

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCCC(C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F
InChIInChI=1S/C19H26FN3O8/c1-6-9(2)8-28-19(27)22-16-13(20)7-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h7,9-10,14-15,17H,6,8H2,1-5H3,(H,21,22,26,27)/t9?,10-,14-,15-,17-/m1/s1
InChIKeyROZMKYXKWMBTLS-HMSCALIASA-N
MW443.43 g/mol
LogP1.76
Rot. Bonds7

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

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 71315870) has the molecular formula C19H26FN3O8 and a molecular weight of 443.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID71315870
Molecular FormulaC19H26FN3O8
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCCC(C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F
InChIInChI=1S/C19H26FN3O8/c1-6-9(2)8-28-19(27)22-16-13(20)7-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h7,9-10,14-15,17H,6,8H2,1-5H3,(H,21,22,26,27)/t9?,10-,14-,15-,17-/m1/s1
InChIKeyROZMKYXKWMBTLS-HMSCALIASA-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,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 71315870) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is CCC(C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is ROZMKYXKWMBTLS-HMSCALIASA-N. The full InChI is InChI=1S/C19H26FN3O8/c1-6-9(2)8-28-19(27)22-16-13(20)7-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h7,9-10,14-15,17H,6,8H2,1-5H3,(H,21,22,26,27)/t9?,10-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-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,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 71315870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).