[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol

C17H22N6O2 — CID 171382578

About [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol

[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol (PubChem CID 171382578) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol
• PubChem CID: 171382578
• Molecular Formula: C17H22N6O2
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18
• IUPAC Name: [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol
• SMILES: Nc1nc(N[C@H]2C=C[C@@H](CO)C2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
• InChI: InChI=1S/C17H22N6O2/c18-17-21-15(20-12-3-1-10(5-12)7-24)14-16(22-17)23(9-19-14)13-4-2-11(6-13)8-25/h1-4,9-13,24-25H,5-8H2,(H3,18,20,21,22)/t10-,11-,12+,13+/m1/s1
• InChIKey: RVQUIWYEIRCLGR-NDBYEHHHSA-N
• XLogP: 0.87
• TPSA: 122.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol?

The IUPAC name of [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol (CID 171382578) is [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol.

What is the SMILES notation for [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol?

The canonical SMILES for [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol is Nc1nc(N[C@H]2C=C[C@@H](CO)C2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.

What is the InChIKey of [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol?

The InChIKey is RVQUIWYEIRCLGR-NDBYEHHHSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-17-21-15(20-12-3-1-10(5-12)7-24)14-16(22-17)23(9-19-14)13-4-2-11(6-13)8-25/h1-4,9-13,24-25H,5-8H2,(H3,18,20,21,22)/t10-,11-,12+,13+/m1/s1.

What are the key properties of [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol?

[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 342.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 171382578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).