4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one

C16H16FN3O5 — CID 66643426

IUPAC4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESC[C@H]1O[C@@](C(=O)c2ccccc2)(n2cc(F)c(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16FN3O5/c1-8-11(21)13(23)16(25-8,12(22)9-5-3-2-4-6-9)20-7-10(17)14(18)19-15(20)24/h2-8,11,13,21,23H,1H3,(H2,18,19,24)/t8-,11-,13-,16-/m1/s1
InChIKeyBEKIOBGZARBWBL-KABGHNSYSA-N
MW349.32 g/mol
LogP-0.36
Rot. Bonds3

About 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 66643426) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID66643426
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESC[C@H]1O[C@@](C(=O)c2ccccc2)(n2cc(F)c(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16FN3O5/c1-8-11(21)13(23)16(25-8,12(22)9-5-3-2-4-6-9)20-7-10(17)14(18)19-15(20)24/h2-8,11,13,21,23H,1H3,(H2,18,19,24)/t8-,11-,13-,16-/m1/s1
InChIKeyBEKIOBGZARBWBL-KABGHNSYSA-N
XLogP-0.36
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one (CID 66643426) is 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one is C[C@H]1O[C@@](C(=O)c2ccccc2)(n2cc(F)c(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is BEKIOBGZARBWBL-KABGHNSYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-8-11(21)13(23)16(25-8,12(22)9-5-3-2-4-6-9)20-7-10(17)14(18)19-15(20)24/h2-8,11,13,21,23H,1H3,(H2,18,19,24)/t8-,11-,13-,16-/m1/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 349.32 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 66643426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).