4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

C12H15N3O4 — CID 58013879

IUPAC4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESC#CC1(CO)OC(n2ccc(N)nc2=O)C(C)C1O
InChIInChI=1S/C12H15N3O4/c1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18/h1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18)
InChIKeyCLOYJQUOMAYSKL-UHFFFAOYSA-N
MW265.27 g/mol
LogP-1.28
Rot. Bonds2

About 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 58013879) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
PubChem CID58013879
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESC#CC1(CO)OC(n2ccc(N)nc2=O)C(C)C1O
InChIInChI=1S/C12H15N3O4/c1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18/h1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18)
InChIKeyCLOYJQUOMAYSKL-UHFFFAOYSA-N
XLogP-1.28
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 68993057
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-5-prop-1-ynyloxolan-2-yl]pyrimidin-2-one
CID 22677598
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-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 5276957
4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519646
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 166116504
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 58013879) is 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is C#CC1(CO)OC(n2ccc(N)nc2=O)C(C)C1O.
What is the InChIKey of 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is CLOYJQUOMAYSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18/h1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18).
What are the key properties of 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 265.27 g/mol, XLogP of -1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58013879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).