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

C14H17N5O5 — CID 136740351

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

6-amino-3-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136740351) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is 6-amino-3-(4-hydroxybut-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-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 136740351
• Molecular Formula: C14H17N5O5
• Molecular Weight: 335.32 g/mol
• Exact Mass: 335.12
• IUPAC Name: 6-amino-3-(4-hydroxybut-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#CCCO)nn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C14H17N5O5/c15-14-16-12-11(13(23)17-14)7(3-1-2-4-20)18-19(12)10-5-8(22)9(6-21)24-10/h8-10,20-22H,2,4-6H2,(H3,15,16,17,23)/t8-,9+,10+/m0/s1
• InChIKey: YAUJHPHBDBHTFE-IVZWLZJFSA-N
• XLogP: -1.92
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.32
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-hydroxybut-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-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136740351) is 6-amino-3-(4-hydroxybut-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-(4-hydroxybut-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-(4-hydroxybut-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#CCCO)nn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.

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

The InChIKey is YAUJHPHBDBHTFE-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H17N5O5/c15-14-16-12-11(13(23)17-14)7(3-1-2-4-20)18-19(12)10-5-8(22)9(6-21)24-10/h8-10,20-22H,2,4-6H2,(H3,15,16,17,23)/t8-,9+,10+/m0/s1.

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

6-amino-3-(4-hydroxybut-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 335.32 g/mol, XLogP of -1.92, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(4-hydroxybut-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 136740351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).