2-[(7H-purin-6-ylamino)methyl]butanoic acid

C10H13N5O2 — CID 65226734

IUPAC2-[(7H-purin-6-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C10H13N5O2/c1-2-6(10(16)17)3-11-8-7-9(13-4-12-7)15-5-14-8/h4-6H,2-3H2,1H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyRXZDCLKDJHWZJU-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.88
Rot. Bonds5

About 2-[(7H-purin-6-ylamino)methyl]butanoic acid

2-[(7H-purin-6-ylamino)methyl]butanoic acid (PubChem CID 65226734) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[(7H-purin-6-ylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(7H-purin-6-ylamino)methyl]butanoic acid
PubChem CID65226734
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-[(7H-purin-6-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C10H13N5O2/c1-2-6(10(16)17)3-11-8-7-9(13-4-12-7)15-5-14-8/h4-6H,2-3H2,1H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyRXZDCLKDJHWZJU-UHFFFAOYSA-N
XLogP0.88
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(7H-purin-6-ylamino)butan-2-ol
CID 5042339
(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
CID 167991552
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
2-methyl-N-(7H-purin-6-yl)butane-1,4-diamine
CID 66109410
(7H-purin-6-ylamino)methanol
CID 86209273
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
N-propyl-3-(7H-purin-6-ylamino)propanamide
CID 47299148
N-hexan-3-yl-7H-purin-6-amine
CID 62045757
(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
CID 131853482
2-[(quinazolin-4-ylamino)methyl]butanoic acid
CID 65226835
N-butyl-7H-purin-6-amine;ethane
CID 154667457

Frequently Asked Questions

What is the IUPAC name of 2-[(7H-purin-6-ylamino)methyl]butanoic acid?
The IUPAC name of 2-[(7H-purin-6-ylamino)methyl]butanoic acid (CID 65226734) is 2-[(7H-purin-6-ylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(7H-purin-6-ylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(7H-purin-6-ylamino)methyl]butanoic acid is CCC(CNc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 2-[(7H-purin-6-ylamino)methyl]butanoic acid?
The InChIKey is RXZDCLKDJHWZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-2-6(10(16)17)3-11-8-7-9(13-4-12-7)15-5-14-8/h4-6H,2-3H2,1H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 2-[(7H-purin-6-ylamino)methyl]butanoic acid?
2-[(7H-purin-6-ylamino)methyl]butanoic acid has a molecular weight of 235.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7H-purin-6-ylamino)methyl]butanoic acid is sourced from PubChem (CID 65226734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).