6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine

C13H15N5O2 — CID 156801966

IUPAC6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine
SMILESC=Cc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](COO)C1
InChIInChI=1S/C13H15N5O2/c1-2-10-11-12(17-13(14)16-10)18(7-15-11)9-4-3-8(5-9)6-20-19/h2-4,7-9,19H,1,5-6H2,(H2,14,16,17)/t8-,9+/m1/s1
InChIKeyIKWCNQOAUNIBKU-BDAKNGLRSA-N
MW273.30 g/mol
LogP1.66
Rot. Bonds4

About 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine

6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine (PubChem CID 156801966) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine.

Molecular Properties

Compound Name6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine
PubChem CID156801966
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine
SMILESC=Cc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](COO)C1
InChIInChI=1S/C13H15N5O2/c1-2-10-11-12(17-13(14)16-10)18(7-15-11)9-4-3-8(5-9)6-20-19/h2-4,7-9,19H,1,5-6H2,(H2,14,16,17)/t8-,9+/m1/s1
InChIKeyIKWCNQOAUNIBKU-BDAKNGLRSA-N
XLogP1.66
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
[(1R,4S)-4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646989
[4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 19822746
2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
CID 156545360
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purine-6-carboxylic acid
CID 156545301
[4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822707
bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
CID 90667035
bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate
CID 102224483
[(1S)-4-(2-amino-6-cyclobutylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 137385142

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine?
The IUPAC name of 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine (CID 156801966) is 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine.
What is the SMILES notation for 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine?
The canonical SMILES for 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine is C=Cc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](COO)C1.
What is the InChIKey of 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine?
The InChIKey is IKWCNQOAUNIBKU-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-2-10-11-12(17-13(14)16-10)18(7-15-11)9-4-3-8(5-9)6-20-19/h2-4,7-9,19H,1,5-6H2,(H2,14,16,17)/t8-,9+/m1/s1.
What are the key properties of 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine?
6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine has a molecular weight of 273.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-9-[(1R,4S)-4-(hydroperoxymethyl)cyclopent-2-en-1-yl]purin-2-amine is sourced from PubChem (CID 156801966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).