2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C18H21N13O6S — CID 160642975

About 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile

2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 160642975) has the molecular formula C18H21N13O6S and a molecular weight of 547.52 g/mol. Its IUPAC name is 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 160642975
• Molecular Formula: C18H21N13O6S
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• SMILES: N#Cc1nn(COCCO)c2ncnc(N)c12.N#Cc1nn(COCCOS(N)(=O)=O)c2ncnc(N)c12
• InChI: InChI=1S/C9H11N7O4S.C9H10N6O2/c10-3-6-7-8(11)13-4-14-9(7)16(15-6)5-19-1-2-20-21(12,17)18;10-3-6-7-8(11)12-4-13-9(7)15(14-6)5-17-2-1-16/h4H,1-2,5H2,(H2,11,13,14)(H2,12,17,18);4,16H,1-2,5H2,(H2,11,12,13)
• InChIKey: RJKPBIXLLQLEQW-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 294.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 160642975) is 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile is N#Cc1nn(COCCO)c2ncnc(N)c12.N#Cc1nn(COCCOS(N)(=O)=O)c2ncnc(N)c12.

What is the InChIKey of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The InChIKey is RJKPBIXLLQLEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4S.C9H10N6O2/c10-3-6-7-8(11)13-4-14-9(7)16(15-6)5-19-1-2-20-21(12,17)18;10-3-6-7-8(11)12-4-13-9(7)15(14-6)5-17-2-1-16/h4H,1-2,5H2,(H2,11,13,14)(H2,12,17,18);4,16H,1-2,5H2,(H2,11,12,13).

What are the key properties of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 547.52 g/mol, XLogP of -2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate;4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 160642975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).