3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid

C9H14N5O4PS — CID 155552605

IUPAC3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
SMILESNc1nc2c(ncn2CCCSCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O4PS/c10-9-12-7-6(8(15)13-9)11-4-14(7)2-1-3-20-5-19(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyCBIWJUXSISMYDP-UHFFFAOYSA-N
MW319.28 g/mol
LogP-0.04
Rot. Bonds6

About 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid

3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid (PubChem CID 155552605) has the molecular formula C9H14N5O4PS and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
PubChem CID155552605
Molecular FormulaC9H14N5O4PS
Molecular Weight319.28 g/mol
Exact Mass319.05
IUPAC Name3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
SMILESNc1nc2c(ncn2CCCSCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O4PS/c10-9-12-7-6(8(15)13-9)11-4-14(7)2-1-3-20-5-19(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyCBIWJUXSISMYDP-UHFFFAOYSA-N
XLogP-0.04
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135416385
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid?
The IUPAC name of 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid (CID 155552605) is 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid?
The canonical SMILES for 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid is Nc1nc2c(ncn2CCCSCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid?
The InChIKey is CBIWJUXSISMYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4PS/c10-9-12-7-6(8(15)13-9)11-4-14(7)2-1-3-20-5-19(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,12,13,15).
What are the key properties of 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid?
3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid has a molecular weight of 319.28 g/mol, XLogP of -0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid is sourced from PubChem (CID 155552605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).