4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide

C9H12N6O2S — CID 3007214

IUPAC4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide
SMILESNC(=S)c1nn(COCCO)c2ncnc(N)c12
InChIInChI=1S/C9H12N6O2S/c10-7-5-6(8(11)18)14-15(4-17-2-1-16)9(5)13-3-12-7/h3,16H,1-2,4H2,(H2,11,18)(H2,10,12,13)
InChIKeyPNMURGPVEPYPIO-UHFFFAOYSA-N
MW268.30 g/mol
LogP-0.99
Rot. Bonds5

About 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide

4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide (PubChem CID 3007214) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide
PubChem CID3007214
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide
SMILESNC(=S)c1nn(COCCO)c2ncnc(N)c12
InChIInChI=1S/C9H12N6O2S/c10-7-5-6(8(11)18)14-15(4-17-2-1-16)9(5)13-3-12-7/h3,16H,1-2,4H2,(H2,11,18)(H2,10,12,13)
InChIKeyPNMURGPVEPYPIO-UHFFFAOYSA-N
XLogP-0.99
TPSA125.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide
CID 46873846
1H-Pyrazolo(3,4-d)pyrimidine-3-carbonitrile, 4-amino-1-((2-hydroxyethoxy)methyl)-
CID 516156
1H-Pyrazolo(3,4-d)pyrimidine-3-carboxamide, 4-amino-1-((2-hydroxyethoxy)methyl)-
CID 516155
Methyl 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboximidate
CID 14809279
4-Amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide
CID 5156483
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide
CID 21829243
3-(4-Amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-yn-1-ol
CID 58269142
sulfamic acid 2-((4-amino-3-cyano-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methoxy)ethyl ester
CID 59708856
2-(4-Amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 68080389
2-(4-Amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethanol;ethane
CID 165404170

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
The IUPAC name of 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide (CID 3007214) is 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide.
What is the SMILES notation for 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
The canonical SMILES for 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide is NC(=S)c1nn(COCCO)c2ncnc(N)c12.
What is the InChIKey of 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
The InChIKey is PNMURGPVEPYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c10-7-5-6(8(11)18)14-15(4-17-2-1-16)9(5)13-3-12-7/h3,16H,1-2,4H2,(H2,11,18)(H2,10,12,13).
What are the key properties of 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide has a molecular weight of 268.30 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide is sourced from PubChem (CID 3007214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).