2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid

C14H13N5O2S — CID 2772491

IUPAC2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid
SMILESNc1ncnc2c1nc(SCC(=O)O)n2Cc1ccccc1
InChIInChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)
InChIKeyIUOPLVWEXMRRFJ-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.63
Rot. Bonds5

About 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid

2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid (PubChem CID 2772491) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid
PubChem CID2772491
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid
SMILESNc1ncnc2c1nc(SCC(=O)O)n2Cc1ccccc1
InChIInChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)
InChIKeyIUOPLVWEXMRRFJ-UHFFFAOYSA-N
XLogP1.63
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid (CID 2772491) is 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid is Nc1ncnc2c1nc(SCC(=O)O)n2Cc1ccccc1.
What is the InChIKey of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid?
The InChIKey is IUOPLVWEXMRRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17).
What are the key properties of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid?
2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid has a molecular weight of 315.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetic acid is sourced from PubChem (CID 2772491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).