N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide

C15H14N6O6 — CID 162210232

IUPACN-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide
SMILESO=C(Nc1nn(O)c2c(=O)n(C3OC3CO)nnc12)c1ccc(CO)cc1
InChIInChI=1S/C15H14N6O6/c22-5-7-1-3-8(4-2-7)13(24)16-12-10-11(21(26)18-12)14(25)20(19-17-10)15-9(6-23)27-15/h1-4,9,15,22-23,26H,5-6H2,(H,16,18,24)
InChIKeyZSTCFFWIQRMLBE-UHFFFAOYSA-N
MW374.31 g/mol
LogP-1.14
Rot. Bonds5

About N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide

N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide (PubChem CID 162210232) has the molecular formula C15H14N6O6 and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide
PubChem CID162210232
Molecular FormulaC15H14N6O6
Molecular Weight374.31 g/mol
Exact Mass374.10
IUPAC NameN-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide
SMILESO=C(Nc1nn(O)c2c(=O)n(C3OC3CO)nnc12)c1ccc(CO)cc1
InChIInChI=1S/C15H14N6O6/c22-5-7-1-3-8(4-2-7)13(24)16-12-10-11(21(26)18-12)14(25)20(19-17-10)15-9(6-23)27-15/h1-4,9,15,22-23,26H,5-6H2,(H,16,18,24)
InChIKeyZSTCFFWIQRMLBE-UHFFFAOYSA-N
XLogP-1.14
TPSA167.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide
CID 162025599
7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
CID 162466656
(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
CID 159973703
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228
4-chloro-N-[5-fluoro-1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10237167
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793

Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide?
The IUPAC name of N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide (CID 162210232) is N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide?
The canonical SMILES for N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide is O=C(Nc1nn(O)c2c(=O)n(C3OC3CO)nnc12)c1ccc(CO)cc1.
What is the InChIKey of N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide?
The InChIKey is ZSTCFFWIQRMLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O6/c22-5-7-1-3-8(4-2-7)13(24)16-12-10-11(21(26)18-12)14(25)20(19-17-10)15-9(6-23)27-15/h1-4,9,15,22-23,26H,5-6H2,(H,16,18,24).
What are the key properties of N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide?
N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide has a molecular weight of 374.31 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 162210232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).