(2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

C35H32N8O3 — CID 56956677

About (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 56956677) has the molecular formula C35H32N8O3 and a molecular weight of 612.69 g/mol. Its IUPAC name is (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 56956677
• Molecular Formula: C35H32N8O3
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.26
• IUPAC Name: (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
• SMILES: Nc1ncnc2c1c(C#CCCCCc1cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn1)nn2[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C35H32N8O3/c36-34-33-27(40-43(35(33)38-20-37-34)30-16-28(45)29(19-44)46-30)9-4-2-1-3-8-25-18-42(41-39-25)17-24-13-12-23-11-10-21-6-5-7-22-14-15-26(24)32(23)31(21)22/h5-7,10-15,18,20,28-30,44-45H,1-3,8,16-17,19H2,(H2,36,37,38)/t28-,29+,30+/m0/s1
• InChIKey: YRTLHBMFVGHCMP-FRXPANAUSA-N
• XLogP: 4.35
• TPSA: 150.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 56956677) is (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(C#CCCCCc1cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn1)nn2[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is YRTLHBMFVGHCMP-FRXPANAUSA-N. The full InChI is InChI=1S/C35H32N8O3/c36-34-33-27(40-43(35(33)38-20-37-34)30-16-28(45)29(19-44)46-30)9-4-2-1-3-8-25-18-42(41-39-25)17-24-13-12-23-11-10-21-6-5-7-22-14-15-26(24)32(23)31(21)22/h5-7,10-15,18,20,28-30,44-45H,1-3,8,16-17,19H2,(H2,36,37,38)/t28-,29+,30+/m0/s1.

What are the key properties of (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

(2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 612.69 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 56956677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).