4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one

C9H12N4O6 — CID 67463831

IUPAC4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6/c10-7-5(13(17)18)2-12(9(16)11-7)8-6(15)1-4(3-14)19-8/h2,4,6,8,14-15H,1,3H2,(H2,10,11,16)/t4-,6+,8+/m0/s1
InChIKeyOMLUXXHGDNOZLO-CVTKMRTPSA-N
MW272.22 g/mol
LogP-1.63
Rot. Bonds3

About 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one

4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one (PubChem CID 67463831) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
PubChem CID67463831
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6/c10-7-5(13(17)18)2-12(9(16)11-7)8-6(15)1-4(3-14)19-8/h2,4,6,8,14-15H,1,3H2,(H2,10,11,16)/t4-,6+,8+/m0/s1
InChIKeyOMLUXXHGDNOZLO-CVTKMRTPSA-N
XLogP-1.63
TPSA153.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one (CID 67463831) is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one?
The InChIKey is OMLUXXHGDNOZLO-CVTKMRTPSA-N. The full InChI is InChI=1S/C9H12N4O6/c10-7-5(13(17)18)2-12(9(16)11-7)8-6(15)1-4(3-14)19-8/h2,4,6,8,14-15H,1,3H2,(H2,10,11,16)/t4-,6+,8+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one?
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one has a molecular weight of 272.22 g/mol, XLogP of -1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 67463831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).