2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid

C13H14ClN5O2 — CID 57055659

IUPAC2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C13H14ClN5O2/c1-6(12(20)21)7-2-3-8(4-7)19-5-16-9-10(14)17-13(15)18-11(9)19/h2-3,5-8H,4H2,1H3,(H,20,21)(H2,15,17,18)/t6?,7-,8+/m1/s1
InChIKeyMXNWAPSPSJOTQT-VVXQKDJTSA-N
MW307.74 g/mol
LogP1.90
Rot. Bonds3

About 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid

2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid (PubChem CID 57055659) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
PubChem CID57055659
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C13H14ClN5O2/c1-6(12(20)21)7-2-3-8(4-7)19-5-16-9-10(14)17-13(15)18-11(9)19/h2-3,5-8H,4H2,1H3,(H,20,21)(H2,15,17,18)/t6?,7-,8+/m1/s1
InChIKeyMXNWAPSPSJOTQT-VVXQKDJTSA-N
XLogP1.90
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 174212985
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purine-6-carboxylic acid
CID 156545301
6-chloro-9-cyclobutylpurin-2-amine
CID 14781927
(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-ol
CID 57488425
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
CID 56679930
[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
CID 59017603
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 153397061
[(4R)-4-(2-amino-6-chloropurin-9-yl)cyclopenta-1,2-dien-1-yl]methanol
CID 174758303

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid?
The IUPAC name of 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid (CID 57055659) is 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid.
What is the SMILES notation for 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid?
The canonical SMILES for 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid is CC(C(=O)O)[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1.
What is the InChIKey of 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid?
The InChIKey is MXNWAPSPSJOTQT-VVXQKDJTSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-6(12(20)21)7-2-3-8(4-7)19-5-16-9-10(14)17-13(15)18-11(9)19/h2-3,5-8H,4H2,1H3,(H,20,21)(H2,15,17,18)/t6?,7-,8+/m1/s1.
What are the key properties of 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid?
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid has a molecular weight of 307.74 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid is sourced from PubChem (CID 57055659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).