[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C22H24IN3O8S — CID 54235951

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(I)c(NC(=O)OCCSc2ccccc2)nc1=O
InChIInChI=1S/C22H24IN3O8S/c1-12-17(33-13(2)27)18(34-14(3)28)20(32-12)26-11-16(23)19(24-21(26)29)25-22(30)31-9-10-35-15-7-5-4-6-8-15/h4-8,11-12,17-18,20H,9-10H2,1-3H3,(H,24,25,29,30)/t12-,17-,18-,20-/m1/s1
InChIKeyQMORUUPQWLZGEL-QBBVKUELSA-N
MW617.42 g/mol
LogP2.97
Rot. Bonds8

About [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 54235951) has the molecular formula C22H24IN3O8S and a molecular weight of 617.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID54235951
Molecular FormulaC22H24IN3O8S
Molecular Weight617.42 g/mol
Exact Mass617.03
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(I)c(NC(=O)OCCSc2ccccc2)nc1=O
InChIInChI=1S/C22H24IN3O8S/c1-12-17(33-13(2)27)18(34-14(3)28)20(32-12)26-11-16(23)19(24-21(26)29)25-22(30)31-9-10-35-15-7-5-4-6-8-15/h4-8,11-12,17-18,20H,9-10H2,1-3H3,(H,24,25,29,30)/t12-,17-,18-,20-/m1/s1
InChIKeyQMORUUPQWLZGEL-QBBVKUELSA-N
XLogP2.97
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70022242
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54201276
3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 150932988
2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57303560
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R,3R,4R,5R)-4-benzoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] benzoate
CID 53233201
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54231499
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 54119060
[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)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 54235951) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(I)c(NC(=O)OCCSc2ccccc2)nc1=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is QMORUUPQWLZGEL-QBBVKUELSA-N. The full InChI is InChI=1S/C22H24IN3O8S/c1-12-17(33-13(2)27)18(34-14(3)28)20(32-12)26-11-16(23)19(24-21(26)29)25-22(30)31-9-10-35-15-7-5-4-6-8-15/h4-8,11-12,17-18,20H,9-10H2,1-3H3,(H,24,25,29,30)/t12-,17-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 617.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 54235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).