[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C19H20N4O8S — CID 11236621

IUPAC[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C#N)(NS(C)(=O)=O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O8S/c1-11-8-23(18(27)21-15(11)25)16-14(24)19(10-20,22-32(2,28)29)13(31-16)9-30-17(26)12-6-4-3-5-7-12/h3-8,13-14,16,22,24H,9H2,1-2H3,(H,21,25,27)/t13-,14+,16+,19-/m1/s1
InChIKeyRNJFNOMJAIYYLL-PGSNGQOISA-N
MW464.46 g/mol
LogP-1.23
Rot. Bonds6

About [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11236621) has the molecular formula C19H20N4O8S and a molecular weight of 464.46 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID11236621
Molecular FormulaC19H20N4O8S
Molecular Weight464.46 g/mol
Exact Mass464.10
IUPAC Name[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C#N)(NS(C)(=O)=O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O8S/c1-11-8-23(18(27)21-15(11)25)16-14(24)19(10-20,22-32(2,28)29)13(31-16)9-30-17(26)12-6-4-3-5-7-12/h3-8,13-14,16,22,24H,9H2,1-2H3,(H,21,25,27)/t13-,14+,16+,19-/m1/s1
InChIKeyRNJFNOMJAIYYLL-PGSNGQOISA-N
XLogP-1.23
TPSA180.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 15476981
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
CID 11307316
[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 11303462

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 11236621) is [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C#N)(NS(C)(=O)=O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is RNJFNOMJAIYYLL-PGSNGQOISA-N. The full InChI is InChI=1S/C19H20N4O8S/c1-11-8-23(18(27)21-15(11)25)16-14(24)19(10-20,22-32(2,28)29)13(31-16)9-30-17(26)12-6-4-3-5-7-12/h3-8,13-14,16,22,24H,9H2,1-2H3,(H,21,25,27)/t13-,14+,16+,19-/m1/s1.
What are the key properties of [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 464.46 g/mol, XLogP of -1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11236621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).