9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one

C9H11N4O6PS-2 — CID 172638065

IUPAC9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CCCS(=O)(=O)CP(=O)([O-])[O-]
InChIInChI=1S/C9H13N4O6PS/c14-9-7-8(10-4-11-9)13(5-12-7)2-1-3-21(18,19)6-20(15,16)17/h4-5H,1-3,6H2,(H,10,11,14)(H2,15,16,17)/p-2
InChIKeyKTJPYEJQAZKZTH-UHFFFAOYSA-L
MW334.25 g/mol
LogP-2.20
Rot. Bonds6

About 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one

9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one (PubChem CID 172638065) has the molecular formula C9H11N4O6PS-2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
PubChem CID172638065
Molecular FormulaC9H11N4O6PS-2
Molecular Weight334.25 g/mol
Exact Mass334.01
IUPAC Name9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CCCS(=O)(=O)CP(=O)([O-])[O-]
InChIInChI=1S/C9H13N4O6PS/c14-9-7-8(10-4-11-9)13(5-12-7)2-1-3-21(18,19)6-20(15,16)17/h4-5H,1-3,6H2,(H,10,11,14)(H2,15,16,17)/p-2
InChIKeyKTJPYEJQAZKZTH-UHFFFAOYSA-L
XLogP-2.20
TPSA160.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)ethylsulfonyl]ethylphosphonic acid
CID 155549066
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-ethyl-1H-purin-6-one
CID 135421831
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
2-[2-(6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 135566949
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435

Frequently Asked Questions

What is the IUPAC name of 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one?
The IUPAC name of 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one (CID 172638065) is 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one.
What is the SMILES notation for 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one?
The canonical SMILES for 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2CCCS(=O)(=O)CP(=O)([O-])[O-].
What is the InChIKey of 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one?
The InChIKey is KTJPYEJQAZKZTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13N4O6PS/c14-9-7-8(10-4-11-9)13(5-12-7)2-1-3-21(18,19)6-20(15,16)17/h4-5H,1-3,6H2,(H,10,11,14)(H2,15,16,17)/p-2.
What are the key properties of 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one?
9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one has a molecular weight of 334.25 g/mol, XLogP of -2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one is sourced from PubChem (CID 172638065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).