2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid

C9H13N4O4PS — CID 155510977

IUPAC2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCSCCP(=O)(O)O
InChIInChI=1S/C9H13N4O4PS/c14-9-7-8(10-5-11-9)13(6-12-7)1-3-19-4-2-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
InChIKeyGYMPANWPFIMHMJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.03
Rot. Bonds6

About 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid

2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid (PubChem CID 155510977) has the molecular formula C9H13N4O4PS and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
PubChem CID155510977
Molecular FormulaC9H13N4O4PS
Molecular Weight304.27 g/mol
Exact Mass304.04
IUPAC Name2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCSCCP(=O)(O)O
InChIInChI=1S/C9H13N4O4PS/c14-9-7-8(10-5-11-9)13(6-12-7)1-3-19-4-2-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
InChIKeyGYMPANWPFIMHMJ-UHFFFAOYSA-N
XLogP0.03
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid?
The IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid (CID 155510977) is 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid?
The canonical SMILES for 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid is O=c1[nH]cnc2c1ncn2CCSCCP(=O)(O)O.
What is the InChIKey of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid?
The InChIKey is GYMPANWPFIMHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O4PS/c14-9-7-8(10-5-11-9)13(6-12-7)1-3-19-4-2-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17).
What are the key properties of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid?
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid has a molecular weight of 304.27 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid is sourced from PubChem (CID 155510977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).