6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one

C9H12N3O7P — CID 5246297

IUPAC6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one
SMILESNc1cc[n+](C2OC3COP(=O)([O-])OC2C3O)c(=O)[nH]1
InChIInChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(13)4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H3,10,11,14,15,16)
InChIKeyNKVPCRUXNCFYHE-UHFFFAOYSA-N
MW305.18 g/mol
LogP-2.61
Rot. Bonds1

About 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one

6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one (PubChem CID 5246297) has the molecular formula C9H12N3O7P and a molecular weight of 305.18 g/mol. Its IUPAC name is 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one
PubChem CID5246297
Molecular FormulaC9H12N3O7P
Molecular Weight305.18 g/mol
Exact Mass305.04
IUPAC Name6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one
SMILESNc1cc[n+](C2OC3COP(=O)([O-])OC2C3O)c(=O)[nH]1
InChIInChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(13)4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H3,10,11,14,15,16)
InChIKeyNKVPCRUXNCFYHE-UHFFFAOYSA-N
XLogP-2.61
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 5-2.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one (CID 5246297) is 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one is Nc1cc[n+](C2OC3COP(=O)([O-])OC2C3O)c(=O)[nH]1.
What is the InChIKey of 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one?
The InChIKey is NKVPCRUXNCFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(13)4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H3,10,11,14,15,16).
What are the key properties of 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one?
6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one has a molecular weight of 305.18 g/mol, XLogP of -2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 5246297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).