4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide

C11H15N7O5 — CID 135976377

About 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide (PubChem CID 135976377) has the molecular formula C11H15N7O5 and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide
• PubChem CID: 135976377
• Molecular Formula: C11H15N7O5
• Molecular Weight: 325.29 g/mol
• Exact Mass: 325.11
• IUPAC Name: 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide
• SMILES: N/C(=N\O)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
• InChI: InChI=1S/C11H15N7O5/c12-8-4-5(9(13)17-22)16-18(10(4)15-2-14-8)11-7(21)6(20)3(1-19)23-11/h2-3,6-7,11,19-22H,1H2,(H2,13,17)(H2,12,14,15)/t3-,6-,7-,11?/m1/s1
• InChIKey: JQTQKDBBAQRJHW-XMWOWRIZSA-N
• XLogP: -2.89
• TPSA: 198.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	325.29
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide?

The IUPAC name of 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide (CID 135976377) is 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide.

What is the SMILES notation for 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide?

The canonical SMILES for 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide is N/C(=N\O)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.

What is the InChIKey of 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide?

The InChIKey is JQTQKDBBAQRJHW-XMWOWRIZSA-N. The full InChI is InChI=1S/C11H15N7O5/c12-8-4-5(9(13)17-22)16-18(10(4)15-2-14-8)11-7(21)6(20)3(1-19)23-11/h2-3,6-7,11,19-22H,1H2,(H2,13,17)(H2,12,14,15)/t3-,6-,7-,11?/m1/s1.

What are the key properties of 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide?

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide has a molecular weight of 325.29 g/mol, XLogP of -2.89, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide is sourced from PubChem (CID 135976377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).