N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C21H24N4O7S — CID 54764492

IUPACN-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C21H24N4O7S/c1-10(27)23-15-18(29)17(28)14(9-26)32-20(15)25-16(11-4-6-12(31-2)7-5-11)13(8-22)19(30)24-21(25)33-3/h4-7,14-15,17-18,20,26,28-29H,9H2,1-3H3,(H,23,27)/t14-,15-,17-,18-,20-/m1/s1
InChIKeyCVPCAXYNWRTKFV-FEBARNBZSA-N
MW476.51 g/mol
LogP-0.37
Rot. Bonds6

About N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 54764492) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID54764492
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C21H24N4O7S/c1-10(27)23-15-18(29)17(28)14(9-26)32-20(15)25-16(11-4-6-12(31-2)7-5-11)13(8-22)19(30)24-21(25)33-3/h4-7,14-15,17-18,20,26,28-29H,9H2,1-3H3,(H,23,27)/t14-,15-,17-,18-,20-/m1/s1
InChIKeyCVPCAXYNWRTKFV-FEBARNBZSA-N
XLogP-0.37
TPSA166.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
CID 3005861
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 175676585
N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 118040289
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-methyl-3-[(4-methylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696139
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 140824475
N-[(2S,3R,4R,5S,6R)-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101490866

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 54764492) is N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is CVPCAXYNWRTKFV-FEBARNBZSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-10(27)23-15-18(29)17(28)14(9-26)32-20(15)25-16(11-4-6-12(31-2)7-5-11)13(8-22)19(30)24-21(25)33-3/h4-7,14-15,17-18,20,26,28-29H,9H2,1-3H3,(H,23,27)/t14-,15-,17-,18-,20-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 476.51 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 54764492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).