(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide

C15H15N9OS — CID 167288424

IUPAC(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
SMILESCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C15H15N9OS/c1-2-10(26-14-11-12(18-6-17-11)20-15(16)21-14)13(25)19-7-3-4-8-9(5-7)23-24-22-8/h3-6,10H,2H2,1H3,(H,19,25)(H,22,23,24)(H3,16,17,18,20,21)
InChIKeyZSNMVZKRGGGVFZ-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.72
Rot. Bonds5

About (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide (PubChem CID 167288424) has the molecular formula C15H15N9OS and a molecular weight of 369.41 g/mol. Its IUPAC name is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
PubChem CID167288424
Molecular FormulaC15H15N9OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
SMILESCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C15H15N9OS/c1-2-10(26-14-11-12(18-6-17-11)20-15(16)21-14)13(25)19-7-3-4-8-9(5-7)23-24-22-8/h3-6,10H,2H2,1H3,(H,19,25)(H,22,23,24)(H3,16,17,18,20,21)
InChIKeyZSNMVZKRGGGVFZ-UHFFFAOYSA-N
XLogP1.72
TPSA151.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
2-amino-N-(2H-benzotriazol-5-yl)pentanamide;hydrochloride
CID 119280138
(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide
CID 119706416
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
CID 166565064
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 166565196
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide?
The IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide (CID 167288424) is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide?
The canonical SMILES for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide is CCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide?
The InChIKey is ZSNMVZKRGGGVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N9OS/c1-2-10(26-14-11-12(18-6-17-11)20-15(16)21-14)13(25)19-7-3-4-8-9(5-7)23-24-22-8/h3-6,10H,2H2,1H3,(H,19,25)(H,22,23,24)(H3,16,17,18,20,21).
What are the key properties of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide?
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide has a molecular weight of 369.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide is sourced from PubChem (CID 167288424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).