4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C10H14ClN3O4 — CID 123858985

IUPAC4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2CC(O)C(CO)(CCl)O2)c(=O)n1
InChIInChI=1S/C10H14ClN3O4/c11-4-10(5-15)6(16)3-8(18-10)14-2-1-7(12)13-9(14)17/h1-2,6,8,15-16H,3-5H2,(H2,12,13,17)
InChIKeyHZUNPLGJJKGDQT-UHFFFAOYSA-N
MW275.69 g/mol
LogP-0.92
Rot. Bonds3

About 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 123858985) has the molecular formula C10H14ClN3O4 and a molecular weight of 275.69 g/mol. Its IUPAC name is 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID123858985
Molecular FormulaC10H14ClN3O4
Molecular Weight275.69 g/mol
Exact Mass275.07
IUPAC Name4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2CC(O)C(CO)(CCl)O2)c(=O)n1
InChIInChI=1S/C10H14ClN3O4/c11-4-10(5-15)6(16)3-8(18-10)14-2-1-7(12)13-9(14)17/h1-2,6,8,15-16H,3-5H2,(H2,12,13,17)
InChIKeyHZUNPLGJJKGDQT-UHFFFAOYSA-N
XLogP-0.92
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
2-[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate
CID 149310253
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153174258
4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one
CID 21345057
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
4-amino-1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 174058525
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]oxymethylphosphonic acid
CID 102277753
4-amino-1-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-(nitrosomethyl)oxolan-2-yl]pyrimidin-2-one
CID 57065528
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 123858985) is 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn(C2CC(O)C(CO)(CCl)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is HZUNPLGJJKGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4/c11-4-10(5-15)6(16)3-8(18-10)14-2-1-7(12)13-9(14)17/h1-2,6,8,15-16H,3-5H2,(H2,12,13,17).
What are the key properties of 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 275.69 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123858985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).