[(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

C32H45ClN12O4 — CID 159185931

About [(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

[(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 (PubChem CID 159185931) has the molecular formula C32H45ClN12O4 and a molecular weight of 697.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 159185931
• Molecular Formula: C32H45ClN12O4
• Molecular Weight: 697.25 g/mol
• Exact Mass: 696.34
• IUPAC Name: [(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
• SMILES: COC1(C)CN(c2nc(N)nc3c2ncn3[C@H]2C=C[C@@H](CO)C2)C1.COC1(C)CNC1.Nc1nc(Cl)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
• InChI: InChI=1S/C16H22N6O2.C11H12ClN5O.C5H11NO/c1-16(24-2)7-21(8-16)13-12-14(20-15(17)19-13)22(9-18-12)11-4-3-10(5-11)6-23;12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18;1-5(7-2)3-6-4-5/h3-4,9-11,23H,5-8H2,1-2H3,(H2,17,19,20);1-2,5-7,18H,3-4H2,(H2,13,15,16);6H,3-4H2,1-2H3/t10-,11+;6-,7+;/m11./s1
• InChIKey: KNMHAGUHFZAHGG-RIEJKYFGSA-N
• XLogP: 1.91
• TPSA: 213.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.25
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COC1(C)CN(c2nc(N)nc3c2ncn3[C@H]2C=C[C@@H](CO)C2)C1.COC1(C)CNC1.Nc1nc(Cl)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.

What is the InChIKey of [(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?

The InChIKey is KNMHAGUHFZAHGG-RIEJKYFGSA-N. The full InChI is InChI=1S/C16H22N6O2.C11H12ClN5O.C5H11NO/c1-16(24-2)7-21(8-16)13-12-14(20-15(17)19-13)22(9-18-12)11-4-3-10(5-11)6-23;12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18;1-5(7-2)3-6-4-5/h3-4,9-11,23H,5-8H2,1-2H3,(H2,17,19,20);1-2,5-7,18H,3-4H2,(H2,13,15,16);6H,3-4H2,1-2H3/t10-,11+;6-,7+;/m11./s1.

What are the key properties of [(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?

[(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 has a molecular weight of 697.25 g/mol, XLogP of 1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 159185931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).