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

C11H14N6O5S — CID 135976362

IUPAC6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
SMILESNC(=S)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H14N6O5S/c12-7(23)4-3-8(14-11(13)15-9(3)21)17(16-4)10-6(20)5(19)2(1-18)22-10/h2,5-6,10,18-20H,1H2,(H2,12,23)(H3,13,14,15,21)/t2-,5-,6-,10?/m1/s1
InChIKeyNUUDQOCLEJWAHT-APYXOOTNSA-N
MW342.34 g/mol
LogP-3.05
Rot. Bonds3

About 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide

6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide (PubChem CID 135976362) has the molecular formula C11H14N6O5S and a molecular weight of 342.34 g/mol. Its IUPAC name is 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
PubChem CID135976362
Molecular FormulaC11H14N6O5S
Molecular Weight342.34 g/mol
Exact Mass342.07
IUPAC Name6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
SMILESNC(=S)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H14N6O5S/c12-7(23)4-3-8(14-11(13)15-9(3)21)17(16-4)10-6(20)5(19)2(1-18)22-10/h2,5-6,10,18-20H,1H2,(H2,12,23)(H3,13,14,15,21)/t2-,5-,6-,10?/m1/s1
InChIKeyNUUDQOCLEJWAHT-APYXOOTNSA-N
XLogP-3.05
TPSA185.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 5-3.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide with MolForge

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Related Compounds

(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide
CID 135976388
2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136928160
2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135959543
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135452695
2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 171702769
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
CID 11810023
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide?
The IUPAC name of 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide (CID 135976362) is 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide.
What is the SMILES notation for 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide?
The canonical SMILES for 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide is NC(=S)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12.
What is the InChIKey of 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide?
The InChIKey is NUUDQOCLEJWAHT-APYXOOTNSA-N. The full InChI is InChI=1S/C11H14N6O5S/c12-7(23)4-3-8(14-11(13)15-9(3)21)17(16-4)10-6(20)5(19)2(1-18)22-10/h2,5-6,10,18-20H,1H2,(H2,12,23)(H3,13,14,15,21)/t2-,5-,6-,10?/m1/s1.
What are the key properties of 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide?
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide has a molecular weight of 342.34 g/mol, XLogP of -3.05, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide is sourced from PubChem (CID 135976362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).