4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H13N3O3 — CID 11345359

IUPAC4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@]1(CO)CC[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C11H13N3O3/c1-2-11(7-15)5-3-9(17-11)14-6-4-8(12)13-10(14)16/h1,4,6,9,15H,3,5,7H2,(H2,12,13,16)/t9-,11-/m1/s1
InChIKeyOTTKYRQDBZCWQC-MWLCHTKSSA-N
MW235.24 g/mol
LogP-0.50
Rot. Bonds2

About 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 11345359) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID11345359
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@]1(CO)CC[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C11H13N3O3/c1-2-11(7-15)5-3-9(17-11)14-6-4-8(12)13-10(14)16/h1,4,6,9,15H,3,5,7H2,(H2,12,13,16)/t9-,11-/m1/s1
InChIKeyOTTKYRQDBZCWQC-MWLCHTKSSA-N
XLogP-0.50
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(2R,5S)-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 138526614
4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 5276957
4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 123858985
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
4-amino-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 101384097

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 11345359) is 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#C[C@]1(CO)CC[C@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OTTKYRQDBZCWQC-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-11(7-15)5-3-9(17-11)14-6-4-8(12)13-10(14)16/h1,4,6,9,15H,3,5,7H2,(H2,12,13,16)/t9-,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 235.24 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 11345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).