4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid

C9H14N5O4P — CID 135972449

IUPAC4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
SMILESNc1nc2c(ncn2CCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyUYWGTMUIXYERMZ-UHFFFAOYSA-N
MW287.22 g/mol
LogP-0.34
Rot. Bonds5

About 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid

4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid (PubChem CID 135972449) has the molecular formula C9H14N5O4P and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid.

Molecular Properties

Compound Name4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
PubChem CID135972449
Molecular FormulaC9H14N5O4P
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
SMILESNc1nc2c(ncn2CCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyUYWGTMUIXYERMZ-UHFFFAOYSA-N
XLogP-0.34
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
CID 155552605
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135416385
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
CID 88502631
CID 88502631

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid?
The IUPAC name of 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid (CID 135972449) is 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid.
What is the SMILES notation for 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid?
The canonical SMILES for 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid is Nc1nc2c(ncn2CCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid?
The InChIKey is UYWGTMUIXYERMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15).
What are the key properties of 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid?
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid has a molecular weight of 287.22 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid is sourced from PubChem (CID 135972449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).