7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one

C9H11N5O5 — CID 135422865

IUPAC7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one
SMILESO=c1[nH]nnc2c1cnn2C1OC(CO)C(O)C1O
InChIInChI=1S/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-7-3(1-10-14)8(18)12-13-11-7/h1,4-6,9,15-17H,2H2,(H,11,12,18)
InChIKeyAGTJNIVHHPCIIQ-UHFFFAOYSA-N
MW269.22 g/mol
LogP-2.87
Rot. Bonds2

About 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one

7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one (PubChem CID 135422865) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one
PubChem CID135422865
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one
SMILESO=c1[nH]nnc2c1cnn2C1OC(CO)C(O)C1O
InChIInChI=1S/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-7-3(1-10-14)8(18)12-13-11-7/h1,4-6,9,15-17H,2H2,(H,11,12,18)
InChIKeyAGTJNIVHHPCIIQ-UHFFFAOYSA-N
XLogP-2.87
TPSA146.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1,5-Dihydro-1-beta-D-ribofuranosyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135407110
1-beta-d-Ribofuranosylpyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135432358
1-beta-L-ribofuranosylpyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135804808
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid
CID 44564410
1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-methyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135415643
6-amino-2-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135538630
6-Aminoallopurinol riboside
CID 135538689
6-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135990399
1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136054908
Allopurinol-1-ribotide
CID 168354693
1-(2-Deoxy-|A-D-erythro-pentofuranosyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135618060
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-b]pyridin-4-one
CID 46877043

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one (CID 135422865) is 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one is O=c1[nH]nnc2c1cnn2C1OC(CO)C(O)C1O.
What is the InChIKey of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one?
The InChIKey is AGTJNIVHHPCIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-7-3(1-10-14)8(18)12-13-11-7/h1,4-6,9,15-17H,2H2,(H,11,12,18).
What are the key properties of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one?
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one has a molecular weight of 269.22 g/mol, XLogP of -2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 135422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).