(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid

C16H17N5O2S — CID 97035789

IUPAC(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
SMILESCC[C@@H](Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H17N5O2S/c1-2-11(15(22)23)24-16-20-12-13(17)18-9-19-14(12)21(16)8-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,22,23)(H2,17,18,19)/t11-/m1/s1
InChIKeyNLKTXAHAHRJQAN-LLVKDONJSA-N
MW343.41 g/mol
LogP2.41
Rot. Bonds6

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

(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid (PubChem CID 97035789) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
PubChem CID97035789
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
SMILESCC[C@@H](Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H17N5O2S/c1-2-11(15(22)23)24-16-20-12-13(17)18-9-19-14(12)21(16)8-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,22,23)(H2,17,18,19)/t11-/m1/s1
InChIKeyNLKTXAHAHRJQAN-LLVKDONJSA-N
XLogP2.41
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787
2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate
CID 3633535
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
6-amino-9-benzylpurine-8-sulfonate
CID 3633533
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67902430
(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
CID 784867
2-[6-amino-9-(2-phenylethyl)purin-8-yl]ethanol
CID 42637848

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid?
The IUPAC name of (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid (CID 97035789) is (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid is CC[C@@H](Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid?
The InChIKey is NLKTXAHAHRJQAN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-2-11(15(22)23)24-16-20-12-13(17)18-9-19-14(12)21(16)8-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,22,23)(H2,17,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid?
(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid has a molecular weight of 343.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid is sourced from PubChem (CID 97035789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).