3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide

C22H25FN4O8 — CID 25177859

IUPAC3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C[C@@H](O)[C@@H](O)CNC(=O)c2ccc([18F])c(C#N)c2)c1=O
InChIInChI=1S/C22H25FN4O8/c1-11-8-26(19-5-15(29)18(10-28)35-19)22(34)27(21(11)33)9-17(31)16(30)7-25-20(32)12-2-3-14(23)13(4-12)6-24/h2-4,8,15-19,28-31H,5,7,9-10H2,1H3,(H,25,32)/t15-,16-,17+,18+,19+/m0/s1/i23-1
InChIKeyUYWPCBLSPRPPPB-RZWIEYIISA-N
MW491.46 g/mol
LogP-1.88
Rot. Bonds8

About 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide

3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide (PubChem CID 25177859) has the molecular formula C22H25FN4O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide
PubChem CID25177859
Molecular FormulaC22H25FN4O8
Molecular Weight491.46 g/mol
Exact Mass491.17
IUPAC Name3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C[C@@H](O)[C@@H](O)CNC(=O)c2ccc([18F])c(C#N)c2)c1=O
InChIInChI=1S/C22H25FN4O8/c1-11-8-26(19-5-15(29)18(10-28)35-19)22(34)27(21(11)33)9-17(31)16(30)7-25-20(32)12-2-3-14(23)13(4-12)6-24/h2-4,8,15-19,28-31H,5,7,9-10H2,1H3,(H,25,32)/t15-,16-,17+,18+,19+/m0/s1/i23-1
InChIKeyUYWPCBLSPRPPPB-RZWIEYIISA-N
XLogP-1.88
TPSA187.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide with MolForge

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Related Compounds

3-cyano-N-[(2R,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-fluorobenzamide
CID 59847670
3-cyano-4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985356
3-cyano-4-(19F)fluoro-N-[3-[[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-3-oxopropyl](19F)benzamide
CID 25177713
4-fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]-3-(trifluoromethyl)benzamide
CID 59760594
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985186
[2-cyano-4-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexylcarbamoyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 25177556
3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide
CID 25177642
3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide
CID 143638699
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide?
The IUPAC name of 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide (CID 25177859) is 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide.
What is the SMILES notation for 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide?
The canonical SMILES for 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C[C@@H](O)[C@@H](O)CNC(=O)c2ccc([18F])c(C#N)c2)c1=O.
What is the InChIKey of 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide?
The InChIKey is UYWPCBLSPRPPPB-RZWIEYIISA-N. The full InChI is InChI=1S/C22H25FN4O8/c1-11-8-26(19-5-15(29)18(10-28)35-19)22(34)27(21(11)33)9-17(31)16(30)7-25-20(32)12-2-3-14(23)13(4-12)6-24/h2-4,8,15-19,28-31H,5,7,9-10H2,1H3,(H,25,32)/t15-,16-,17+,18+,19+/m0/s1/i23-1.
What are the key properties of 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide?
3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide has a molecular weight of 491.46 g/mol, XLogP of -1.88, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S,3R)-2,3-dihydroxy-4-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]-4-(18F)fluoro(18F)benzamide is sourced from PubChem (CID 25177859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).