3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid

C15H18N5O4P — CID 135678246

IUPAC3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(CCCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C15H18N5O4P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-11-4-1-3-10(7-11)5-2-6-25(22,23)24/h1,3-4,7,9H,2,5-6,8H2,(H2,22,23,24)(H3,16,18,19,21)
InChIKeyZHCSJYGAAKMBOG-UHFFFAOYSA-N
MW363.31 g/mol
LogP0.86
Rot. Bonds6

About 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid

3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid (PubChem CID 135678246) has the molecular formula C15H18N5O4P and a molecular weight of 363.31 g/mol. Its IUPAC name is 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid.

Molecular Properties

Compound Name3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid
PubChem CID135678246
Molecular FormulaC15H18N5O4P
Molecular Weight363.31 g/mol
Exact Mass363.11
IUPAC Name3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(CCCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C15H18N5O4P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-11-4-1-3-10(7-11)5-2-6-25(22,23)24/h1,3-4,7,9H,2,5-6,8H2,(H2,22,23,24)(H3,16,18,19,21)
InChIKeyZHCSJYGAAKMBOG-UHFFFAOYSA-N
XLogP0.86
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
8-Amino-9-benzylguanine
CID 135408972
Mdl 74428
CID 135494321
[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135529934
8-Amino-7-benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 677345
3-Methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione
CID 2987820
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
2-anilino-9-[4-(2-phenyl-1-piperidyl)butyl]-1H-purin-6-one
CID 135514486

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid?
The IUPAC name of 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid (CID 135678246) is 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid.
What is the SMILES notation for 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid?
The canonical SMILES for 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid is Nc1nc2c(ncn2Cc2cccc(CCCP(=O)(O)O)c2)c(=O)[nH]1.
What is the InChIKey of 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid?
The InChIKey is ZHCSJYGAAKMBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O4P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-11-4-1-3-10(7-11)5-2-6-25(22,23)24/h1,3-4,7,9H,2,5-6,8H2,(H2,22,23,24)(H3,16,18,19,21).
What are the key properties of 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid?
3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid has a molecular weight of 363.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]propylphosphonic acid is sourced from PubChem (CID 135678246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).