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

C13H19N5O2S — CID 97035787

IUPAC(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
SMILESCCCCn1c(S[C@H](CC)C(=O)O)nc2c(N)ncnc21
InChIInChI=1S/C13H19N5O2S/c1-3-5-6-18-11-9(10(14)15-7-16-11)17-13(18)21-8(4-2)12(19)20/h7-8H,3-6H2,1-2H3,(H,19,20)(H2,14,15,16)/t8-/m1/s1
InChIKeyQUZOVLWZZUNHAN-MRVPVSSYSA-N
MW309.40 g/mol
LogP2.16
Rot. Bonds7

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

(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid (PubChem CID 97035787) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
PubChem CID97035787
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
SMILESCCCCn1c(S[C@H](CC)C(=O)O)nc2c(N)ncnc21
InChIInChI=1S/C13H19N5O2S/c1-3-5-6-18-11-9(10(14)15-7-16-11)17-13(18)21-8(4-2)12(19)20/h7-8H,3-6H2,1-2H3,(H,19,20)(H2,14,15,16)/t8-/m1/s1
InChIKeyQUZOVLWZZUNHAN-MRVPVSSYSA-N
XLogP2.16
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
CID 97035789
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
8-bromo-9-butylpurin-6-amine
CID 11608719
9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
CID 123446528
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
8-bromo-9-propylpurin-6-amine
CID 11849871
9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
CID 69338547
9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 11850631
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
CID 11113211
CID 11113211
(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
CID 784867
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid?
The IUPAC name of (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid (CID 97035787) is (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid is CCCCn1c(S[C@H](CC)C(=O)O)nc2c(N)ncnc21.
What is the InChIKey of (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid?
The InChIKey is QUZOVLWZZUNHAN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-3-5-6-18-11-9(10(14)15-7-16-11)17-13(18)21-8(4-2)12(19)20/h7-8H,3-6H2,1-2H3,(H,19,20)(H2,14,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid?
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid has a molecular weight of 309.40 g/mol, XLogP of 2.16, 7 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-butylpurin-8-yl)sulfanylbutanoic acid is sourced from PubChem (CID 97035787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).