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

C9H13N4O6PS — CID 155549066

IUPAC2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCS(=O)(=O)CCP(=O)(O)O
InChIInChI=1S/C9H13N4O6PS/c14-9-7-8(10-5-11-9)13(6-12-7)1-3-21(18,19)4-2-20(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
InChIKeyRXPHTFFMSIKZNT-UHFFFAOYSA-N
MW336.27 g/mol
LogP-1.29
Rot. Bonds6

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

2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid (PubChem CID 155549066) has the molecular formula C9H13N4O6PS and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
PubChem CID155549066
Molecular FormulaC9H13N4O6PS
Molecular Weight336.27 g/mol
Exact Mass336.03
IUPAC Name2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCS(=O)(=O)CCP(=O)(O)O
InChIInChI=1S/C9H13N4O6PS/c14-9-7-8(10-5-11-9)13(6-12-7)1-3-21(18,19)4-2-20(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
InChIKeyRXPHTFFMSIKZNT-UHFFFAOYSA-N
XLogP-1.29
TPSA155.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
CID 172638065
2-[2-(6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 135566949
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
9-ethyl-1H-purin-6-one
CID 135421831
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 136997449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid?
The IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid (CID 155549066) is 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid?
The canonical SMILES for 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid is O=c1[nH]cnc2c1ncn2CCS(=O)(=O)CCP(=O)(O)O.
What is the InChIKey of 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid?
The InChIKey is RXPHTFFMSIKZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O6PS/c14-9-7-8(10-5-11-9)13(6-12-7)1-3-21(18,19)4-2-20(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)ethylsulfonyl]ethylphosphonic acid?
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid has a molecular weight of 336.27 g/mol, XLogP of -1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid is sourced from PubChem (CID 155549066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).