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

C14H17N5O4 — CID 136621906

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

1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136621906) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 136621906
• Molecular Formula: C14H17N5O4
• Molecular Weight: 319.32 g/mol
• Exact Mass: 319.13
• IUPAC Name: 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(N)C#Cn1nc([C@H]2C[C@H](O)[C@@H](CO)O2)c2c(=O)[nH]cnc21
• InChI: InChI=1S/C14H17N5O4/c1-7(15)2-3-19-13-11(14(22)17-6-16-13)12(18-19)9-4-8(21)10(5-20)23-9/h6-10,20-21H,4-5,15H2,1H3,(H,16,17,22)/t7?,8-,9+,10+/m0/s1
• InChIKey: FAYCAMVXMMUCIG-HCZOVWHVSA-N
• XLogP: -1.54
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.32
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136621906) is 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

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

The canonical SMILES for 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(N)C#Cn1nc([C@H]2C[C@H](O)[C@@H](CO)O2)c2c(=O)[nH]cnc21.

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

The InChIKey is FAYCAMVXMMUCIG-HCZOVWHVSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-7(15)2-3-19-13-11(14(22)17-6-16-13)12(18-19)9-4-8(21)10(5-20)23-9/h6-10,20-21H,4-5,15H2,1H3,(H,16,17,22)/t7?,8-,9+,10+/m0/s1.

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

1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 319.32 g/mol, XLogP of -1.54, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminobut-1-ynyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136621906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).