N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide

C25H24FN3O7S — CID 5275947

IUPACN-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
InChIKeyLGQODRLMCBBWJA-HJNVTSSZSA-N
MW529.55 g/mol
LogP0.79
Rot. Bonds5

About N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide (PubChem CID 5275947) has the molecular formula C25H24FN3O7S and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
PubChem CID5275947
Molecular FormulaC25H24FN3O7S
Molecular Weight529.55 g/mol
Exact Mass529.13
IUPAC NameN-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
InChIKeyLGQODRLMCBBWJA-HJNVTSSZSA-N
XLogP0.79
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide?
The IUPAC name of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide (CID 5275947) is N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide is CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide?
The InChIKey is LGQODRLMCBBWJA-HJNVTSSZSA-N. The full InChI is InChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide?
N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide is sourced from PubChem (CID 5275947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).