[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid

C8H14N3O6P — CID 118630323

IUPAC[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid
SMILESNc1nc(OCC(CO)OCP(O)O)cc(=O)[nH]1
InChIInChI=1S/C8H14N3O6P/c9-8-10-6(13)1-7(11-8)16-3-5(2-12)17-4-18(14)15/h1,5,12,14-15H,2-4H2,(H3,9,10,11,13)
InChIKeyQTXMYNBXMHBPOW-UHFFFAOYSA-N
MW279.19 g/mol
LogP-1.64
Rot. Bonds7

About [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid

[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid (PubChem CID 118630323) has the molecular formula C8H14N3O6P and a molecular weight of 279.19 g/mol. Its IUPAC name is [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid.

Molecular Properties

Compound Name[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid
PubChem CID118630323
Molecular FormulaC8H14N3O6P
Molecular Weight279.19 g/mol
Exact Mass279.06
IUPAC Name[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid
SMILESNc1nc(OCC(CO)OCP(O)O)cc(=O)[nH]1
InChIInChI=1S/C8H14N3O6P/c9-8-10-6(13)1-7(11-8)16-3-5(2-12)17-4-18(14)15/h1,5,12,14-15H,2-4H2,(H3,9,10,11,13)
InChIKeyQTXMYNBXMHBPOW-UHFFFAOYSA-N
XLogP-1.64
TPSA150.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid?
The IUPAC name of [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid (CID 118630323) is [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid.
What is the SMILES notation for [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid?
The canonical SMILES for [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid is Nc1nc(OCC(CO)OCP(O)O)cc(=O)[nH]1.
What is the InChIKey of [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid?
The InChIKey is QTXMYNBXMHBPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O6P/c9-8-10-6(13)1-7(11-8)16-3-5(2-12)17-4-18(14)15/h1,5,12,14-15H,2-4H2,(H3,9,10,11,13).
What are the key properties of [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid?
[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid has a molecular weight of 279.19 g/mol, XLogP of -1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonous acid is sourced from PubChem (CID 118630323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).