4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

C12H19FN4O5 — CID 155466200

IUPAC4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2O[C@@](CO)(OCCN)[C@@H](O)[C@@H]2F)c(=O)nc1N
InChIInChI=1S/C12H19FN4O5/c1-6-4-17(11(20)16-9(6)15)10-7(13)8(19)12(5-18,22-10)21-3-2-14/h4,7-8,10,18-19H,2-3,5,14H2,1H3,(H2,15,16,20)/t7-,8-,10+,12+/m0/s1
InChIKeyCYUQUTZMIKFWJU-ZOWUKKRWSA-N
MW318.31 g/mol
LogP-1.97
Rot. Bonds5

About 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 155466200) has the molecular formula C12H19FN4O5 and a molecular weight of 318.31 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID155466200
Molecular FormulaC12H19FN4O5
Molecular Weight318.31 g/mol
Exact Mass318.13
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2O[C@@](CO)(OCCN)[C@@H](O)[C@@H]2F)c(=O)nc1N
InChIInChI=1S/C12H19FN4O5/c1-6-4-17(11(20)16-9(6)15)10-7(13)8(19)12(5-18,22-10)21-3-2-14/h4,7-8,10,18-19H,2-3,5,14H2,1H3,(H2,15,16,20)/t7-,8-,10+,12+/m0/s1
InChIKeyCYUQUTZMIKFWJU-ZOWUKKRWSA-N
XLogP-1.97
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 66725718
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
4-amino-1-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139
4-amino-1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 52946596
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-5-chloro-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118299723
4-amino-5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 170387838
4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
CID 175677677
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 155466200) is 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is Cc1cn([C@@H]2O[C@@](CO)(OCCN)[C@@H](O)[C@@H]2F)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is CYUQUTZMIKFWJU-ZOWUKKRWSA-N. The full InChI is InChI=1S/C12H19FN4O5/c1-6-4-17(11(20)16-9(6)15)10-7(13)8(19)12(5-18,22-10)21-3-2-14/h4,7-8,10,18-19H,2-3,5,14H2,1H3,(H2,15,16,20)/t7-,8-,10+,12+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 318.31 g/mol, XLogP of -1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 155466200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).