7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide

C10H13N7O5S — CID 162466656

IUPAC7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
SMILESNC(=S)n1nc(N)c2nnn(C3OC(CO)C(O)C3O)c(=O)c21
InChIInChI=1S/C10H13N7O5S/c11-7-3-4(16(14-7)10(12)23)8(21)17(15-13-3)9-6(20)5(19)2(1-18)22-9/h2,5-6,9,18-20H,1H2,(H2,11,14)(H2,12,23)
InChIKeyRQIURHKVBQFKBM-UHFFFAOYSA-N
MW343.33 g/mol
LogP-3.73
Rot. Bonds2

About 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide

7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide (PubChem CID 162466656) has the molecular formula C10H13N7O5S and a molecular weight of 343.33 g/mol. Its IUPAC name is 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide.

Molecular Properties

Compound Name7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
PubChem CID162466656
Molecular FormulaC10H13N7O5S
Molecular Weight343.33 g/mol
Exact Mass343.07
IUPAC Name7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
SMILESNC(=S)n1nc(N)c2nnn(C3OC(CO)C(O)C3O)c(=O)c21
InChIInChI=1S/C10H13N7O5S/c11-7-3-4(16(14-7)10(12)23)8(21)17(15-13-3)9-6(20)5(19)2(1-18)22-9/h2,5-6,9,18-20H,1H2,(H2,11,14)(H2,12,23)
InChIKeyRQIURHKVBQFKBM-UHFFFAOYSA-N
XLogP-3.73
TPSA187.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 5-3.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
CID 159557181
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
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
CID 23271394
(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
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
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide
CID 162025599

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide?
The IUPAC name of 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide (CID 162466656) is 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide.
What is the SMILES notation for 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide?
The canonical SMILES for 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide is NC(=S)n1nc(N)c2nnn(C3OC(CO)C(O)C3O)c(=O)c21.
What is the InChIKey of 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide?
The InChIKey is RQIURHKVBQFKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O5S/c11-7-3-4(16(14-7)10(12)23)8(21)17(15-13-3)9-6(20)5(19)2(1-18)22-9/h2,5-6,9,18-20H,1H2,(H2,11,14)(H2,12,23).
What are the key properties of 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide?
7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide has a molecular weight of 343.33 g/mol, XLogP of -3.73, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide is sourced from PubChem (CID 162466656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).