6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one

C9H11N5O5 — CID 135459498

IUPAC6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one
SMILESO=c1[nH]nnc2nn(C3OC(CO)C(O)C3O)cc12
InChIInChI=1S/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-1-3-7(12-14)10-13-11-8(3)18/h1,4-6,9,15-17H,2H2,(H,10,11,12,18)
InChIKeyCGJADKVLOCTDNC-UHFFFAOYSA-N
MW269.22 g/mol
LogP-2.87
Rot. Bonds2

About 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one

6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one (PubChem CID 135459498) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one.

Molecular Properties

Compound Name6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one
PubChem CID135459498
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one
SMILESO=c1[nH]nnc2nn(C3OC(CO)C(O)C3O)cc12
InChIInChI=1S/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-1-3-7(12-14)10-13-11-8(3)18/h1,4-6,9,15-17H,2H2,(H,10,11,12,18)
InChIKeyCGJADKVLOCTDNC-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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-(2H-tetrazol-5-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 22213612
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one?
The IUPAC name of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one (CID 135459498) is 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one.
What is the SMILES notation for 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one?
The canonical SMILES for 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one is O=c1[nH]nnc2nn(C3OC(CO)C(O)C3O)cc12.
What is the InChIKey of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one?
The InChIKey is CGJADKVLOCTDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O5/c15-2-4-5(16)6(17)9(19-4)14-1-3-7(12-14)10-13-11-8(3)18/h1,4-6,9,15-17H,2H2,(H,10,11,12,18).
What are the key properties of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one?
6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-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 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one is sourced from PubChem (CID 135459498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).