2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid

C22H19N7O4S — CID 122506021

IUPAC2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(NCC(=O)O)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C22H19N7O4S/c1-28-18-17(19(32)27-21(28)33)29(11-12-5-3-2-4-6-12)22(26-18)34-20-24-14-8-7-13(9-15(14)25-20)23-10-16(30)31/h2-9,23H,10-11H2,1H3,(H,24,25)(H,30,31)(H,27,32,33)
InChIKeyHLTHTWIVEGLSFJ-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.00
Rot. Bonds7

About 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid

2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid (PubChem CID 122506021) has the molecular formula C22H19N7O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid
PubChem CID122506021
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC Name2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(NCC(=O)O)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C22H19N7O4S/c1-28-18-17(19(32)27-21(28)33)29(11-12-5-3-2-4-6-12)22(26-18)34-20-24-14-8-7-13(9-15(14)25-20)23-10-16(30)31/h2-9,23H,10-11H2,1H3,(H,24,25)(H,30,31)(H,27,32,33)
InChIKeyHLTHTWIVEGLSFJ-UHFFFAOYSA-N
XLogP2.00
TPSA150.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid with MolForge

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Related Compounds

7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
CID 122505989
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione
CID 122506010
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid?
The IUPAC name of 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid (CID 122506021) is 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(NCC(=O)O)cc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid?
The InChIKey is HLTHTWIVEGLSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-28-18-17(19(32)27-21(28)33)29(11-12-5-3-2-4-6-12)22(26-18)34-20-24-14-8-7-13(9-15(14)25-20)23-10-16(30)31/h2-9,23H,10-11H2,1H3,(H,24,25)(H,30,31)(H,27,32,33).
What are the key properties of 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid?
2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid has a molecular weight of 477.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid is sourced from PubChem (CID 122506021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).