4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one

C12H14ClN3O4 — CID 145393307

IUPAC4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
SMILESC#CC1(Cl)C(O)C(CO)OC1n1c(C)cc(N)nc1=O
InChIInChI=1S/C12H14ClN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19)
InChIKeyHQJYXIWPCDLGNQ-UHFFFAOYSA-N
MW299.71 g/mol
LogP-1.00
Rot. Bonds2

About 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one

4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one (PubChem CID 145393307) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
PubChem CID145393307
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
SMILESC#CC1(Cl)C(O)C(CO)OC1n1c(C)cc(N)nc1=O
InChIInChI=1S/C12H14ClN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19)
InChIKeyHQJYXIWPCDLGNQ-UHFFFAOYSA-N
XLogP-1.00
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-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

4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393205
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 15788248
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
4-amino-1-[(2R,4S,5R)-3-chloro-5-[dideuterio(hydroxy)methyl]-3-(3-fluoroprop-1-ynyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-amino-2-[(2R,4S,5R)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one
CID 158836072
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-6-methylpyrimidin-2-one
CID 67217143
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 145393440
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one (CID 145393307) is 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one is C#CC1(Cl)C(O)C(CO)OC1n1c(C)cc(N)nc1=O.
What is the InChIKey of 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
The InChIKey is HQJYXIWPCDLGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19).
What are the key properties of 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one has a molecular weight of 299.71 g/mol, XLogP of -1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one is sourced from PubChem (CID 145393307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).