(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid

C9H10N6O3 — CID 131853482

IUPAC(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)Nc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C9H10N6O3/c1-4(8(16)17)14-9(18)15-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H,16,17)(H3,10,11,12,13,14,15,18)/t4-/m0/s1
InChIKeyLTWJINQZIQQYON-BYPYZUCNSA-N
MW250.22 g/mol
LogP-0.05
Rot. Bonds3

About (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid

(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid (PubChem CID 131853482) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
PubChem CID131853482
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)Nc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C9H10N6O3/c1-4(8(16)17)14-9(18)15-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H,16,17)(H3,10,11,12,13,14,15,18)/t4-/m0/s1
InChIKeyLTWJINQZIQQYON-BYPYZUCNSA-N
XLogP-0.05
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
1-(3-chloropropyl)-3-(7H-purin-6-yl)urea
CID 71487244
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734
2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64837350
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
CID 11034643
(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
CID 167991552
N-(7H-purin-6-yl)hydroxylamine
CID 21876
(4R)-4-(4-methylphenyl)-N-(7H-purin-6-yl)pentanamide
CID 7073143
(7H-purin-6-ylamino)methanol
CID 86209273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid (CID 131853482) is (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid is C[C@H](NC(=O)Nc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid?
The InChIKey is LTWJINQZIQQYON-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H10N6O3/c1-4(8(16)17)14-9(18)15-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H,16,17)(H3,10,11,12,13,14,15,18)/t4-/m0/s1.
What are the key properties of (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid?
(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid has a molecular weight of 250.22 g/mol, XLogP of -0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 131853482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).