3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

C15H19N7O4 — CID 57472201

About 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 57472201) has the molecular formula C15H19N7O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
• PubChem CID: 57472201
• Molecular Formula: C15H19N7O4
• Molecular Weight: 361.36 g/mol
• Exact Mass: 361.15
• IUPAC Name: 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
• SMILES: COc1ccc(CNc2nc(NCC(C)O)nc3n[nH]nc23)c(O)c1O
• InChI: InChI=1S/C15H19N7O4/c1-7(23)5-17-15-18-13(10-14(19-15)21-22-20-10)16-6-8-3-4-9(26-2)12(25)11(8)24/h3-4,7,23-25H,5-6H2,1-2H3,(H3,16,17,18,19,20,21,22)
• InChIKey: UKXDTISEUBXVDA-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 161.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.36
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

The IUPAC name of 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 57472201) is 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

What is the SMILES notation for 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

The canonical SMILES for 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is COc1ccc(CNc2nc(NCC(C)O)nc3n[nH]nc23)c(O)c1O.

What is the InChIKey of 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

The InChIKey is UKXDTISEUBXVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O4/c1-7(23)5-17-15-18-13(10-14(19-15)21-22-20-10)16-6-8-3-4-9(26-2)12(25)11(8)24/h3-4,7,23-25H,5-6H2,1-2H3,(H3,16,17,18,19,20,21,22).

What are the key properties of 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol has a molecular weight of 361.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-(2-hydroxypropylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 57472201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).