(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid

C13H14N5O4P — CID 11771998

IUPAC(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
SMILESNc1nc(CP(=O)(O)O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H14N5O4P/c14-11-10-12(16-9(15-11)7-23(20,21)22)18(13(19)17-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,19)(H2,14,15,16)(H2,20,21,22)
InChIKeyPLCBKYYNFOLBEZ-UHFFFAOYSA-N
MW335.26 g/mol
LogP0.43
Rot. Bonds4

About (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid

(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid (PubChem CID 11771998) has the molecular formula C13H14N5O4P and a molecular weight of 335.26 g/mol. Its IUPAC name is (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid.

Molecular Properties

Compound Name(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
PubChem CID11771998
Molecular FormulaC13H14N5O4P
Molecular Weight335.26 g/mol
Exact Mass335.08
IUPAC Name(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
SMILESNc1nc(CP(=O)(O)O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H14N5O4P/c14-11-10-12(16-9(15-11)7-23(20,21)22)18(13(19)17-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,19)(H2,14,15,16)(H2,20,21,22)
InChIKeyPLCBKYYNFOLBEZ-UHFFFAOYSA-N
XLogP0.43
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 50.43
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

6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
CID 71559053
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
CID 175036793
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
[3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid
CID 71133742
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
CID 71141156

Frequently Asked Questions

What is the IUPAC name of (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid?
The IUPAC name of (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid (CID 11771998) is (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid.
What is the SMILES notation for (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid?
The canonical SMILES for (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid is Nc1nc(CP(=O)(O)O)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid?
The InChIKey is PLCBKYYNFOLBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5O4P/c14-11-10-12(16-9(15-11)7-23(20,21)22)18(13(19)17-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,19)(H2,14,15,16)(H2,20,21,22).
What are the key properties of (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid?
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid has a molecular weight of 335.26 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid is sourced from PubChem (CID 11771998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).