[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium

C13H18IN5O4Re-2 — CID 178106173

About [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium

[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium (PubChem CID 178106173) has the molecular formula C13H18IN5O4Re-2 and a molecular weight of 621.43 g/mol. Its IUPAC name is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium.

Molecular Properties

• Compound Name: [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
• PubChem CID: 178106173
• Molecular Formula: C13H18IN5O4Re-2
• Molecular Weight: 621.43 g/mol
• Exact Mass: 622.00
• IUPAC Name: [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
• SMILES: C[I-]c1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)n[n-]c2n1.[Re]
• InChI: InChI=1S/C13H18IN5O4.Re/c1-13(22)4-3-5-19(6-13)9-7-8(15-11(14-2)16-9)17-18-10(7)23-12(20)21;/h12,20-22H,3-6H2,1-2H3;/q-2;/t13-;/m0./s1
• InChIKey: RAZOODBVWJZELP-ZOWNYOTGSA-N
• XLogP: -4.13
• TPSA: 125.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.43
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium?

The IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium (CID 178106173) is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium.

What is the SMILES notation for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium?

The canonical SMILES for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium is C[I-]c1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)n[n-]c2n1.[Re].

What is the InChIKey of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium?

The InChIKey is RAZOODBVWJZELP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18IN5O4.Re/c1-13(22)4-3-5-19(6-13)9-7-8(15-11(14-2)16-9)17-18-10(7)23-12(20)21;/h12,20-22H,3-6H2,1-2H3;/q-2;/t13-;/m0./s1.

What are the key properties of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium?

[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium has a molecular weight of 621.43 g/mol, XLogP of -4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium is sourced from PubChem (CID 178106173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).