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

C13H14ClN5O3 — CID 10914291

IUPAC[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1C=C[C@@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C13H14ClN5O3/c1-21-13(20)22-5-7-2-3-8(4-7)19-6-16-9-10(14)17-12(15)18-11(9)19/h2-3,6-8H,4-5H2,1H3,(H2,15,17,18)/t7-,8+/m0/s1
InChIKeyGTIUVRHTLMISKG-JGVFFNPUSA-N
MW323.74 g/mol
LogP1.96
Rot. Bonds3

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

[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate (PubChem CID 10914291) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
PubChem CID10914291
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Name[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1C=C[C@@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C13H14ClN5O3/c1-21-13(20)22-5-7-2-3-8(4-7)19-6-16-9-10(14)17-12(15)18-11(9)19/h2-3,6-8H,4-5H2,1H3,(H2,15,17,18)/t7-,8+/m0/s1
InChIKeyGTIUVRHTLMISKG-JGVFFNPUSA-N
XLogP1.96
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
CID 59017603
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
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
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(2-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758233
2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 174212985
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758278
[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine
CID 11578325
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,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methanol;[(1S,4R)-4-[2-amino-6-(3-methoxy-3-methylazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol;3-methoxy-3-methylazetidine
CID 159185931

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate?
The IUPAC name of [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate (CID 10914291) is [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate.
What is the SMILES notation for [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate?
The canonical SMILES for [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate is COC(=O)OC[C@H]1C=C[C@@H](n2cnc3c(Cl)nc(N)nc32)C1.
What is the InChIKey of [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate?
The InChIKey is GTIUVRHTLMISKG-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-21-13(20)22-5-7-2-3-8(4-7)19-6-16-9-10(14)17-12(15)18-11(9)19/h2-3,6-8H,4-5H2,1H3,(H2,15,17,18)/t7-,8+/m0/s1.
What are the key properties of [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate?
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate has a molecular weight of 323.74 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate is sourced from PubChem (CID 10914291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).