1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C21H23F3N8O8 — CID 155514285

IUPAC1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](Cn3cc(CNc4ccn([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)nn3)O2)cc1F
InChIInChI=1S/C21H23F3N8O8/c22-10-6-32(20(38)27-17(10)36)15-3-11(34)12(39-15)7-30-5-9(28-29-30)4-25-14-1-2-31(19(37)26-14)18-21(23,24)16(35)13(8-33)40-18/h1-2,5-6,11-13,15-16,18,33-35H,3-4,7-8H2,(H,25,26,37)(H,27,36,38)/t11-,12+,13+,15+,16+,18+/m0/s1
InChIKeyWATIGWMSDNNQOX-HOINCJJXSA-N
MW572.46 g/mol
LogP-2.33
Rot. Bonds8

About 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 155514285) has the molecular formula C21H23F3N8O8 and a molecular weight of 572.46 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID155514285
Molecular FormulaC21H23F3N8O8
Molecular Weight572.46 g/mol
Exact Mass572.16
IUPAC Name1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](Cn3cc(CNc4ccn([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)nn3)O2)cc1F
InChIInChI=1S/C21H23F3N8O8/c22-10-6-32(20(38)27-17(10)36)15-3-11(34)12(39-15)7-30-5-9(28-29-30)4-25-14-1-2-31(19(37)26-14)18-21(23,24)16(35)13(8-33)40-18/h1-2,5-6,11-13,15-16,18,33-35H,3-4,7-8H2,(H,25,26,37)(H,27,36,38)/t11-,12+,13+,15+,16+,18+/m0/s1
InChIKeyWATIGWMSDNNQOX-HOINCJJXSA-N
XLogP-2.33
TPSA211.64 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 155514285) is 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](Cn3cc(CNc4ccn([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)nn3)O2)cc1F.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is WATIGWMSDNNQOX-HOINCJJXSA-N. The full InChI is InChI=1S/C21H23F3N8O8/c22-10-6-32(20(38)27-17(10)36)15-3-11(34)12(39-15)7-30-5-9(28-29-30)4-25-14-1-2-31(19(37)26-14)18-21(23,24)16(35)13(8-33)40-18/h1-2,5-6,11-13,15-16,18,33-35H,3-4,7-8H2,(H,25,26,37)(H,27,36,38)/t11-,12+,13+,15+,16+,18+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 572.46 g/mol, XLogP of -2.33, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 155514285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).