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

C12H17N3O6 — CID 170162870

IUPAC1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O
InChIInChI=1S/C12H17N3O6/c1-6(17)12(15-4-3-8(13)14-11(15)19)10(20-2)9(18)7(5-16)21-12/h3-4,7,9-10,16,18H,5H2,1-2H3,(H2,13,14,19)/t7-,9-,10-,12-/m1/s1
InChIKeyASCZPDBONDFMQI-UGKPPGOTSA-N
MW299.28 g/mol
LogP-2.17
Rot. Bonds4

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

1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one (PubChem CID 170162870) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
PubChem CID170162870
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O
InChIInChI=1S/C12H17N3O6/c1-6(17)12(15-4-3-8(13)14-11(15)19)10(20-2)9(18)7(5-16)21-12/h3-4,7,9-10,16,18H,5H2,1-2H3,(H2,13,14,19)/t7-,9-,10-,12-/m1/s1
InChIKeyASCZPDBONDFMQI-UGKPPGOTSA-N
XLogP-2.17
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
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-[(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
1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 69227302
tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 175936809
4-amino-1-[5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 22677591
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)-3-pentyl-3-silyloxyoxolan-2-yl]pyrimidin-2-one
CID 173140089

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one (CID 170162870) is 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one is CO[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,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one?
The InChIKey is ASCZPDBONDFMQI-UGKPPGOTSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-6(17)12(15-4-3-8(13)14-11(15)19)10(20-2)9(18)7(5-16)21-12/h3-4,7,9-10,16,18H,5H2,1-2H3,(H2,13,14,19)/t7-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one?
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one has a molecular weight of 299.28 g/mol, XLogP of -2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 170162870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).