[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C22H22FN3O10 — CID 101160203

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccccc3)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H22FN3O10/c1-11(27)32-10-16-17(33-12(2)28)18(34-13(3)29)20(36-16)26-9-15(23)19(24-21(26)30)25-22(31)35-14-7-5-4-6-8-14/h4-9,16-18,20H,10H2,1-3H3,(H,24,25,30,31)/t16-,17-,18-,20-/m1/s1
InChIKeyOXULARZLYSVSDN-SOAMZJECSA-N
MW507.43 g/mol
LogP1.32
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 101160203) has the molecular formula C22H22FN3O10 and a molecular weight of 507.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID101160203
Molecular FormulaC22H22FN3O10
Molecular Weight507.43 g/mol
Exact Mass507.13
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccccc3)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H22FN3O10/c1-11(27)32-10-16-17(33-12(2)28)18(34-13(3)29)20(36-16)26-9-15(23)19(24-21(26)30)25-22(31)35-14-7-5-4-6-8-14/h4-9,16-18,20H,10H2,1-3H3,(H,24,25,30,31)/t16-,17-,18-,20-/m1/s1
InChIKeyOXULARZLYSVSDN-SOAMZJECSA-N
XLogP1.32
TPSA161.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 101160203) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccccc3)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is OXULARZLYSVSDN-SOAMZJECSA-N. The full InChI is InChI=1S/C22H22FN3O10/c1-11(27)32-10-16-17(33-12(2)28)18(34-13(3)29)20(36-16)26-9-15(23)19(24-21(26)30)25-22(31)35-14-7-5-4-6-8-14/h4-9,16-18,20H,10H2,1-3H3,(H,24,25,30,31)/t16-,17-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 507.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).