2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one

C9H12N5O4PS-2 — CID 172638073

IUPAC2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
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)/p-2
InChIKeyCBIWJUXSISMYDP-UHFFFAOYSA-L
MW317.27 g/mol
LogP-1.30
Rot. Bonds6

About 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one

2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one (PubChem CID 172638073) has the molecular formula C9H12N5O4PS-2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
PubChem CID172638073
Molecular FormulaC9H12N5O4PS-2
Molecular Weight317.27 g/mol
Exact Mass317.04
IUPAC Name2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
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)/p-2
InChIKeyCBIWJUXSISMYDP-UHFFFAOYSA-L
XLogP-1.30
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
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-octyl-1H-purin-6-one
CID 135415590
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
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-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
CID 135432866
CID 88502631
CID 88502631

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one (CID 172638073) is 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one is Nc1nc2c(ncn2CCCSCP(=O)([O-])[O-])c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one?
The InChIKey is CBIWJUXSISMYDP-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one?
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one has a molecular weight of 317.27 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one is sourced from PubChem (CID 172638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).