4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one

C10H17N3O4 — CID 129301964

IUPAC4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one
SMILESCO[C@H](CO)C[C@@H](O)n1cc(C)c(N)nc1=O
InChIInChI=1S/C10H17N3O4/c1-6-4-13(10(16)12-9(6)11)8(15)3-7(5-14)17-2/h4,7-8,14-15H,3,5H2,1-2H3,(H2,11,12,16)/t7-,8+/m0/s1
InChIKeyKPMILFJJPHJUGN-JGVFFNPUSA-N
MW243.26 g/mol
LogP-0.98
Rot. Bonds5

About 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one

4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one (PubChem CID 129301964) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one
PubChem CID129301964
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one
SMILESCO[C@H](CO)C[C@@H](O)n1cc(C)c(N)nc1=O
InChIInChI=1S/C10H17N3O4/c1-6-4-13(10(16)12-9(6)11)8(15)3-7(5-14)17-2/h4,7-8,14-15H,3,5H2,1-2H3,(H2,11,12,16)/t7-,8+/m0/s1
InChIKeyKPMILFJJPHJUGN-JGVFFNPUSA-N
XLogP-0.98
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-methyl-1-pentan-3-ylpyrimidin-2-one
CID 139417097
4-amino-1-(5-hydroxy-4-methoxypentan-2-yl)pyrimidin-2-one
CID 134425665
4-amino-1-butan-2-yl-5-methylpyrimidin-2-one
CID 163974797
4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane
CID 170739139
1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one
CID 156571742
[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate
CID 118521249
4-amino-1-ethyl-5-methylpyrimidin-2-one
CID 15218124
4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 54203018
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
4-amino-1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1,3,5-triazin-2-one
CID 71250243
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(1R,2R,3R)-2,4-dihydroxy-1,3-dimethoxybutyl]pyrimidin-2-one
CID 129301961

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one (CID 129301964) is 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one is CO[C@H](CO)C[C@@H](O)n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one?
The InChIKey is KPMILFJJPHJUGN-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-6-4-13(10(16)12-9(6)11)8(15)3-7(5-14)17-2/h4,7-8,14-15H,3,5H2,1-2H3,(H2,11,12,16)/t7-,8+/m0/s1.
What are the key properties of 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one?
4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one has a molecular weight of 243.26 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 129301964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).