[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate

C23H27N3O9S — CID 141235814

IUPAC[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate
SMILESC=CCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)Cc3ccccc3)[C@H]2OC(C)=O)c(=O)nc1N
InChIInChI=1S/C23H27N3O9S/c1-4-8-17-11-26(23(29)25-21(17)24)22-20(33-15(3)28)19(18(34-22)12-32-14(2)27)35-36(30,31)13-16-9-6-5-7-10-16/h4-7,9-11,18-20,22H,1,8,12-13H2,2-3H3,(H2,24,25,29)/t18-,19+,20-,22-/m1/s1
InChIKeyPDPSPIRLHLUDJP-XAPVIXHLSA-N
MW521.55 g/mol
LogP0.86
Rot. Bonds10

About [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 141235814) has the molecular formula C23H27N3O9S and a molecular weight of 521.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate
PubChem CID141235814
Molecular FormulaC23H27N3O9S
Molecular Weight521.55 g/mol
Exact Mass521.15
IUPAC Name[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate
SMILESC=CCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)Cc3ccccc3)[C@H]2OC(C)=O)c(=O)nc1N
InChIInChI=1S/C23H27N3O9S/c1-4-8-17-11-26(23(29)25-21(17)24)22-20(33-15(3)28)19(18(34-22)12-32-14(2)27)35-36(30,31)13-16-9-6-5-7-10-16/h4-7,9-11,18-20,22H,1,8,12-13H2,2-3H3,(H2,24,25,29)/t18-,19+,20-,22-/m1/s1
InChIKeyPDPSPIRLHLUDJP-XAPVIXHLSA-N
XLogP0.86
TPSA166.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 141235804
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409773
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409796
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408706
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442
[(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87409133
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160203
[(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
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-thiophen-3-ylpyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 100925590

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate (CID 141235814) is [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate is C=CCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)Cc3ccccc3)[C@H]2OC(C)=O)c(=O)nc1N.
What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate?
The InChIKey is PDPSPIRLHLUDJP-XAPVIXHLSA-N. The full InChI is InChI=1S/C23H27N3O9S/c1-4-8-17-11-26(23(29)25-21(17)24)22-20(33-15(3)28)19(18(34-22)12-32-14(2)27)35-36(30,31)13-16-9-6-5-7-10-16/h4-7,9-11,18-20,22H,1,8,12-13H2,2-3H3,(H2,24,25,29)/t18-,19+,20-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 521.55 g/mol, XLogP of 0.86, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-prop-2-enylpyrimidin-1-yl)-3-benzylsulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 141235814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).