[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate

C18H27ClFN3O5 — CID 178041249

IUPAC[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H27ClFN3O5/c1-3-5-11(6-4-2)16(25)27-10-18(9-19)14(24)13(20)15(28-18)23-8-7-12(21)22-17(23)26/h7-8,11,13-15,24H,3-6,9-10H2,1-2H3,(H2,21,22,26)/t13-,14-,15+,18+/m0/s1
InChIKeyOARXBLGBIRWNGC-OIPACUDHSA-N
MW419.88 g/mol
LogP1.79
Rot. Bonds9

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 178041249) has the molecular formula C18H27ClFN3O5 and a molecular weight of 419.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
PubChem CID178041249
Molecular FormulaC18H27ClFN3O5
Molecular Weight419.88 g/mol
Exact Mass419.16
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H27ClFN3O5/c1-3-5-11(6-4-2)16(25)27-10-18(9-19)14(24)13(20)15(28-18)23-8-7-12(21)22-17(23)26/h7-8,11,13-15,24H,3-6,9-10H2,1-2H3,(H2,21,22,26)/t13-,14-,15+,18+/m0/s1
InChIKeyOARXBLGBIRWNGC-OIPACUDHSA-N
XLogP1.79
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
CID 123364261
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
1-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]propan-2-yl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 118489690
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 157180167
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140833336
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
CID 169068340
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
CID 123882247

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate (CID 178041249) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is OARXBLGBIRWNGC-OIPACUDHSA-N. The full InChI is InChI=1S/C18H27ClFN3O5/c1-3-5-11(6-4-2)16(25)27-10-18(9-19)14(24)13(20)15(28-18)23-8-7-12(21)22-17(23)26/h7-8,11,13-15,24H,3-6,9-10H2,1-2H3,(H2,21,22,26)/t13-,14-,15+,18+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate?
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 419.88 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 178041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).