6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one

C9H14N3O3+ — CID 71595096

IUPAC6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
SMILESNc1cc[n+](C2CCC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/p+1
InChIKeyWREGKURFCTUGRC-UHFFFAOYSA-O
MW212.23 g/mol
LogP-1.09
Rot. Bonds2

About 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one

6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one (PubChem CID 71595096) has the molecular formula C9H14N3O3+ and a molecular weight of 212.23 g/mol. Its IUPAC name is 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
PubChem CID71595096
Molecular FormulaC9H14N3O3+
Molecular Weight212.23 g/mol
Exact Mass212.10
IUPAC Name6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
SMILESNc1cc[n+](C2CCC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/p+1
InChIKeyWREGKURFCTUGRC-UHFFFAOYSA-O
XLogP-1.09
TPSA92.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one (CID 71595096) is 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one is Nc1cc[n+](C2CCC(CO)O2)c(=O)[nH]1.
What is the InChIKey of 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The InChIKey is WREGKURFCTUGRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/p+1.
What are the key properties of 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one has a molecular weight of 212.23 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 71595096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).