4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid

C9H12N3O5P — CID 3009334

IUPAC4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid
SMILESNc1ccn(CC#CCOCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C9H12N3O5P/c10-8-3-5-12(9(13)11-8)4-1-2-6-17-7-18(14,15)16/h3,5H,4,6-7H2,(H2,10,11,13)(H2,14,15,16)
InChIKeyNLBZZOTUEOLIIM-UHFFFAOYSA-N
MW273.19 g/mol
LogP-1.02
Rot. Bonds4

About 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid

4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid (PubChem CID 3009334) has the molecular formula C9H12N3O5P and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid.

Molecular Properties

Compound Name4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid
PubChem CID3009334
Molecular FormulaC9H12N3O5P
Molecular Weight273.19 g/mol
Exact Mass273.05
IUPAC Name4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid
SMILESNc1ccn(CC#CCOCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C9H12N3O5P/c10-8-3-5-12(9(13)11-8)4-1-2-6-17-7-18(14,15)16/h3,5H,4,6-7H2,(H2,10,11,13)(H2,14,15,16)
InChIKeyNLBZZOTUEOLIIM-UHFFFAOYSA-N
XLogP-1.02
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid
CID 46894295
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
CID 11565998
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
CID 90410031
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethyl-(2,3-dihydroxypropoxy)phosphinic acid
CID 90410011
[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane
CID 67140174
adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 174796348
[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 157452946
[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
CID 137398895
[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxymethylphosphonic acid
CID 67784718

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid?
The IUPAC name of 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid (CID 3009334) is 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid.
What is the SMILES notation for 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid?
The canonical SMILES for 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid is Nc1ccn(CC#CCOCP(=O)(O)O)c(=O)n1.
What is the InChIKey of 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid?
The InChIKey is NLBZZOTUEOLIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O5P/c10-8-3-5-12(9(13)11-8)4-1-2-6-17-7-18(14,15)16/h3,5H,4,6-7H2,(H2,10,11,13)(H2,14,15,16).
What are the key properties of 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid?
4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid has a molecular weight of 273.19 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid is sourced from PubChem (CID 3009334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).