[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid

C21H19N5O6S — CID 150956846

IUPAC[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid
SMILESO=C(Cc1nc(NS(=O)(=O)O)c2[nH]c(=O)n(Cc3ccccc3)c2n1)OCc1ccccc1
InChIInChI=1S/C21H19N5O6S/c27-17(32-13-15-9-5-2-6-10-15)11-16-22-19(25-33(29,30)31)18-20(23-16)26(21(28)24-18)12-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,24,28)(H,22,23,25)(H,29,30,31)
InChIKeyLLGNYYCYTRZDHP-UHFFFAOYSA-N
MW469.48 g/mol
LogP1.67
Rot. Bonds8

About [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid

[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid (PubChem CID 150956846) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid.

Molecular Properties

Compound Name[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid
PubChem CID150956846
Molecular FormulaC21H19N5O6S
Molecular Weight469.48 g/mol
Exact Mass469.11
IUPAC Name[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid
SMILESO=C(Cc1nc(NS(=O)(=O)O)c2[nH]c(=O)n(Cc3ccccc3)c2n1)OCc1ccccc1
InChIInChI=1S/C21H19N5O6S/c27-17(32-13-15-9-5-2-6-10-15)11-16-22-19(25-33(29,30)31)18-20(23-16)26(21(28)24-18)12-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,24,28)(H,22,23,25)(H,29,30,31)
InChIKeyLLGNYYCYTRZDHP-UHFFFAOYSA-N
XLogP1.67
TPSA156.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid?
The IUPAC name of [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid (CID 150956846) is [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid.
What is the SMILES notation for [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid?
The canonical SMILES for [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid is O=C(Cc1nc(NS(=O)(=O)O)c2[nH]c(=O)n(Cc3ccccc3)c2n1)OCc1ccccc1.
What is the InChIKey of [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid?
The InChIKey is LLGNYYCYTRZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S/c27-17(32-13-15-9-5-2-6-10-15)11-16-22-19(25-33(29,30)31)18-20(23-16)26(21(28)24-18)12-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,24,28)(H,22,23,25)(H,29,30,31).
What are the key properties of [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid?
[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid has a molecular weight of 469.48 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid is sourced from PubChem (CID 150956846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).