3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid

C20H17N5O3S — CID 59382593

IUPAC3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1nc(SCc2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H17N5O3S/c21-16-15-17(25(20(28)22-15)10-12-5-2-1-3-6-12)24-19(23-16)29-11-13-7-4-8-14(9-13)18(26)27/h1-9H,10-11H2,(H,22,28)(H,26,27)(H2,21,23,24)
InChIKeyRHVJVEIWOQWLFN-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.74
Rot. Bonds6

About 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid

3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 59382593) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID59382593
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1nc(SCc2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H17N5O3S/c21-16-15-17(25(20(28)22-15)10-12-5-2-1-3-6-12)24-19(23-16)29-11-13-7-4-8-14(9-13)18(26)27/h1-9H,10-11H2,(H,22,28)(H,26,27)(H2,21,23,24)
InChIKeyRHVJVEIWOQWLFN-UHFFFAOYSA-N
XLogP2.74
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid (CID 59382593) is 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid is Nc1nc(SCc2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is RHVJVEIWOQWLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c21-16-15-17(25(20(28)22-15)10-12-5-2-1-3-6-12)24-19(23-16)29-11-13-7-4-8-14(9-13)18(26)27/h1-9H,10-11H2,(H,22,28)(H,26,27)(H2,21,23,24).
What are the key properties of 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid?
3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 407.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 59382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).