1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one

C11H15N3O5 — CID 175757264

IUPAC1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
SMILES[2H][C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O
InChIInChI=1S/C11H15N3O5/c1-6(16)11(4-7(17)8(5-15)19-11)14-3-2-9(12)13-10(14)18/h2-3,7-8,15,17H,4-5H2,1H3,(H2,12,13,18)/t7-,8+,11-/m0/s1/i4D/t4-,7+,8-,11+/m1
InChIKeyIVQBDJYJAUKXKN-ARMDJZQJSA-N
MW270.26 g/mol
LogP-1.79
Rot. Bonds3

About 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one

1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one (PubChem CID 175757264) has the molecular formula C11H15N3O5 and a molecular weight of 270.26 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
PubChem CID175757264
Molecular FormulaC11H15N3O5
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
SMILES[2H][C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O
InChIInChI=1S/C11H15N3O5/c1-6(16)11(4-7(17)8(5-15)19-11)14-3-2-9(12)13-10(14)18/h2-3,7-8,15,17H,4-5H2,1H3,(H2,12,13,18)/t7-,8+,11-/m0/s1/i4D/t4-,7+,8-,11+/m1
InChIKeyIVQBDJYJAUKXKN-ARMDJZQJSA-N
XLogP-1.79
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one
CID 70365622
tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 175936809
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719
3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
CID 140569807
4-amino-1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(2-methylpropanoyl)oxolan-2-yl]pyrimidin-2-one
CID 154221371
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one (CID 175757264) is 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one is [2H][C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one?
The InChIKey is IVQBDJYJAUKXKN-ARMDJZQJSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-6(16)11(4-7(17)8(5-15)19-11)14-3-2-9(12)13-10(14)18/h2-3,7-8,15,17H,4-5H2,1H3,(H2,12,13,18)/t7-,8+,11-/m0/s1/i4D/t4-,7+,8-,11+/m1.
What are the key properties of 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one?
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one has a molecular weight of 270.26 g/mol, XLogP of -1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 175757264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).