2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate

C9H11N7O4S — CID 59708856

IUPAC2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate
SMILESN#Cc1nn(COCCOS(N)(=O)=O)c2ncnc(N)c12
InChIInChI=1S/C9H11N7O4S/c10-3-6-7-8(11)13-4-14-9(7)16(15-6)5-19-1-2-20-21(12,17)18/h4H,1-2,5H2,(H2,11,13,14)(H2,12,17,18)
InChIKeyYKRUTXXXNXZHPQ-UHFFFAOYSA-N
MW313.30 g/mol
LogP-1.53
Rot. Bonds6

About 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate

2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate (PubChem CID 59708856) has the molecular formula C9H11N7O4S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate.

Molecular Properties

Compound Name2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate
PubChem CID59708856
Molecular FormulaC9H11N7O4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate
SMILESN#Cc1nn(COCCOS(N)(=O)=O)c2ncnc(N)c12
InChIInChI=1S/C9H11N7O4S/c10-3-6-7-8(11)13-4-14-9(7)16(15-6)5-19-1-2-20-21(12,17)18/h4H,1-2,5H2,(H2,11,13,14)(H2,12,17,18)
InChIKeyYKRUTXXXNXZHPQ-UHFFFAOYSA-N
XLogP-1.53
TPSA172.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazolo(3,4-d)pyrimidine-3-carbothioamide, 4-amino-1-((2-hydroxyethoxy)methyl)-
CID 3007214
1H-Pyrazolo(3,4-d)pyrimidine-3-carbonitrile, 4-amino-1-((2-hydroxyethoxy)methyl)-
CID 516156
1H-Pyrazolo(3,4-d)pyrimidine-3-carbonitrile, 1-((2-(acetyloxy)ethoxy)methyl)-4-amino-
CID 516152
4-Amino-1-methyl-1h-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 273010
2-Methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 299652
4-Amino-2-methyl-2h-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 277434
3-(3-Methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine
CID 22145362
4-Amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 59633834
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
1-(2-Methoxyethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166885075

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate?
The IUPAC name of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate (CID 59708856) is 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate.
What is the SMILES notation for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate?
The canonical SMILES for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate is 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?
The InChIKey is YKRUTXXXNXZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4S/c10-3-6-7-8(11)13-4-14-9(7)16(15-6)5-19-1-2-20-21(12,17)18/h4H,1-2,5H2,(H2,11,13,14)(H2,12,17,18).
What are the key properties of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate?
2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl sulfamate has a molecular weight of 313.30 g/mol, XLogP of -1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 59708856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).