6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C33H34N12O4 — CID 136824613

About 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136824613) has the molecular formula C33H34N12O4 and a molecular weight of 662.72 g/mol. Its IUPAC name is 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 136824613
• Molecular Formula: C33H34N12O4
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.28
• IUPAC Name: 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Nc1nc2c(c(C#CCN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C33H34N12O4/c34-33-35-31-30(32(48)36-33)26(39-45(31)29-14-27(47)28(21-46)49-29)12-7-13-42(17-24-19-43(40-37-24)15-22-8-3-1-4-9-22)18-25-20-44(41-38-25)16-23-10-5-2-6-11-23/h1-6,8-11,19-20,27-29,46-47H,13-18,21H2,(H3,34,35,36,48)/t27-,28+,29+/m0/s1
• InChIKey: AJWJAJAVBHMICP-ZGIBFIJWSA-N
• XLogP: 0.68
• TPSA: 203.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136824613) is 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Nc1nc2c(c(C#CCN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is AJWJAJAVBHMICP-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H34N12O4/c34-33-35-31-30(32(48)36-33)26(39-45(31)29-14-27(47)28(21-46)49-29)12-7-13-42(17-24-19-43(40-37-24)15-22-8-3-1-4-9-22)18-25-20-44(41-38-25)16-23-10-5-2-6-11-23/h1-6,8-11,19-20,27-29,46-47H,13-18,21H2,(H3,34,35,36,48)/t27-,28+,29+/m0/s1.

What are the key properties of 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 662.72 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136824613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).