3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide

C17H26ClN3O7 — CID 140958230

IUPAC3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide
SMILESNC(=O)CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCCCl)c1=O
InChIInChI=1S/C17H26ClN3O7/c18-4-1-6-27-7-5-20-16(25)11(2-3-14(19)24)9-21(17(20)26)15-8-12(23)13(10-22)28-15/h9,12-13,15,22-23H,1-8,10H2,(H2,19,24)/t12-,13+,15+/m0/s1
InChIKeyQIMNHDFIBINTLD-GZBFAFLISA-N
MW419.86 g/mol
LogP-1.29
Rot. Bonds11

About 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide

3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide (PubChem CID 140958230) has the molecular formula C17H26ClN3O7 and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide
PubChem CID140958230
Molecular FormulaC17H26ClN3O7
Molecular Weight419.86 g/mol
Exact Mass419.15
IUPAC Name3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide
SMILESNC(=O)CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCCCl)c1=O
InChIInChI=1S/C17H26ClN3O7/c18-4-1-6-27-7-5-20-16(25)11(2-3-14(19)24)9-21(17(20)26)15-8-12(23)13(10-22)28-15/h9,12-13,15,22-23H,1-8,10H2,(H2,19,24)/t12-,13+,15+/m0/s1
InChIKeyQIMNHDFIBINTLD-GZBFAFLISA-N
XLogP-1.29
TPSA146.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
2-chloro-4-(18F)fluoro-N-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl](18F)benzamide
CID 25177939
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676863
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
CID 10830168
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
6-hydrazinyl-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]pyridine-3-carboxamide
CID 73443015

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide?
The IUPAC name of 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide (CID 140958230) is 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide?
The canonical SMILES for 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide is NC(=O)CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCCCl)c1=O.
What is the InChIKey of 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide?
The InChIKey is QIMNHDFIBINTLD-GZBFAFLISA-N. The full InChI is InChI=1S/C17H26ClN3O7/c18-4-1-6-27-7-5-20-16(25)11(2-3-14(19)24)9-21(17(20)26)15-8-12(23)13(10-22)28-15/h9,12-13,15,22-23H,1-8,10H2,(H2,19,24)/t12-,13+,15+/m0/s1.
What are the key properties of 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide?
3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide has a molecular weight of 419.86 g/mol, XLogP of -1.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chloropropoxy)ethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide is sourced from PubChem (CID 140958230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).