[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate

C21H24FN3O8 — CID 67421367

IUPAC[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)CC=C)[C@H]2OC(=O)CC=C)cc1F
InChIInChI=1S/C21H24FN3O8/c1-5-8-14(26)32-16-12(4)31-19(17(16)33-15(27)9-6-2)25-11-13(22)18(23-20(25)28)24-21(29)30-10-7-3/h5-7,11-12,16-17,19H,1-3,8-10H2,4H3,(H,23,24,28,29)/t12-,16-,17-,19-/m1/s1
InChIKeyRDGWEAUYHJQVKM-MYFFOXHASA-N
MW465.43 g/mol
LogP2.01
Rot. Bonds10

About [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate

[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate (PubChem CID 67421367) has the molecular formula C21H24FN3O8 and a molecular weight of 465.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate
PubChem CID67421367
Molecular FormulaC21H24FN3O8
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)CC=C)[C@H]2OC(=O)CC=C)cc1F
InChIInChI=1S/C21H24FN3O8/c1-5-8-14(26)32-16-12(4)31-19(17(16)33-15(27)9-6-2)25-11-13(22)18(23-20(25)28)24-21(29)30-10-7-3/h5-7,11-12,16-17,19H,1-3,8-10H2,4H3,(H,23,24,28,29)/t12-,16-,17-,19-/m1/s1
InChIKeyRDGWEAUYHJQVKM-MYFFOXHASA-N
XLogP2.01
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate?
The IUPAC name of [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate (CID 67421367) is [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate is C=CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)CC=C)[C@H]2OC(=O)CC=C)cc1F.
What is the InChIKey of [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate?
The InChIKey is RDGWEAUYHJQVKM-MYFFOXHASA-N. The full InChI is InChI=1S/C21H24FN3O8/c1-5-8-14(26)32-16-12(4)31-19(17(16)33-15(27)9-6-2)25-11-13(22)18(23-20(25)28)24-21(29)30-10-7-3/h5-7,11-12,16-17,19H,1-3,8-10H2,4H3,(H,23,24,28,29)/t12-,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate?
[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate has a molecular weight of 465.43 g/mol, XLogP of 2.01, 10 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-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate is sourced from PubChem (CID 67421367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).