4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide

C11H14N6O4S — CID 46873846

IUPAC4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide
SMILESNC(=S)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H14N6O4S/c12-8-4-5(9(13)22)16-17(10(4)15-2-14-8)11-7(20)6(19)3(1-18)21-11/h2-3,6-7,11,18-20H,1H2,(H2,13,22)(H2,12,14,15)/t3-,6-,7-,11?/m1/s1
InChIKeyPGSFYJUVQPAFRX-XMWOWRIZSA-N
MW326.34 g/mol
LogP-2.35
Rot. Bonds3

About 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide (PubChem CID 46873846) has the molecular formula C11H14N6O4S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide
PubChem CID46873846
Molecular FormulaC11H14N6O4S
Molecular Weight326.34 g/mol
Exact Mass326.08
IUPAC Name4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide
SMILESNC(=S)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H14N6O4S/c12-8-4-5(9(13)22)16-17(10(4)15-2-14-8)11-7(20)6(19)3(1-18)21-11/h2-3,6-7,11,18-20H,1H2,(H2,13,22)(H2,12,14,15)/t3-,6-,7-,11?/m1/s1
InChIKeyPGSFYJUVQPAFRX-XMWOWRIZSA-N
XLogP-2.35
TPSA165.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3-iodo-1(beta-d-ribofuranosyl)pyrazolo[3,4-d]-pyrimidine
CID 446940
4-Amino-3-carboxamido-1-(beta-ribofuranosyl)pyrazolo(3,4-d)pyrimidine
CID 98801
(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876002
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 21829246
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 46873872
4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 46873923
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrazolo[3,4-d]pyrimidine-3-carboximidamide
CID 135976377
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164609608
(2R,3R,4S,5R)-2-(4-amino-3-prop-1-en-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164618845
(2R,3R,4S,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500490
(2R,3R,4S,5R)-2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500703

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
The IUPAC name of 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide (CID 46873846) is 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide.
What is the SMILES notation for 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
The canonical SMILES for 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide is NC(=S)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]pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
The InChIKey is PGSFYJUVQPAFRX-XMWOWRIZSA-N. The full InChI is InChI=1S/C11H14N6O4S/c12-8-4-5(9(13)22)16-17(10(4)15-2-14-8)11-7(20)6(19)3(1-18)21-11/h2-3,6-7,11,18-20H,1H2,(H2,13,22)(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]pyrazolo[3,4-d]pyrimidine-3-carbothioamide?
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbothioamide has a molecular weight of 326.34 g/mol, XLogP of -2.35, 3 rotatable bonds, 5 hydrogen bond donors, and 10 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]pyrazolo[3,4-d]pyrimidine-3-carbothioamide is sourced from PubChem (CID 46873846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).