[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium

C13H20N5O4+ — CID 131878000

IUPAC[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium
SMILESC[N+](C)(C)c1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc12
InChIInChI=1S/C13H20N5O4/c1-18(2,3)13-9-7(14-5-15-13)8(16-17-9)12-11(21)10(20)6(4-19)22-12/h5-6,10-12,19-21H,4H2,1-3H3,(H,16,17)/q+1/t6-,10-,11-,12+/m1/s1
InChIKeyZQMARHRRAGLBNP-ZNHSANFISA-N
MW310.33 g/mol
LogP-1.30
Rot. Bonds3

About [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium

[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium (PubChem CID 131878000) has the molecular formula C13H20N5O4+ and a molecular weight of 310.33 g/mol. Its IUPAC name is [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium.

Molecular Properties

Compound Name[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium
PubChem CID131878000
Molecular FormulaC13H20N5O4+
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Name[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium
SMILESC[N+](C)(C)c1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc12
InChIInChI=1S/C13H20N5O4/c1-18(2,3)13-9-7(14-5-15-13)8(16-17-9)12-11(21)10(20)6(4-19)22-12/h5-6,10-12,19-21H,4H2,1-3H3,(H,16,17)/q+1/t6-,10-,11-,12+/m1/s1
InChIKeyZQMARHRRAGLBNP-ZNHSANFISA-N
XLogP-1.30
TPSA124.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[3,4-c]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11010914
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(7-imino-4-methyl-2H-pyrazolo[4,3-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 135412760
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
(2R,3S,5R)-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512707
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127
2-(4-aminofuro[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14886755
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
(2S,3S,4R,5R)-2-(5-bromo-3-pyridinyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274359
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide
CID 54056045
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
CID 169423588

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium?
The IUPAC name of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium (CID 131878000) is [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium.
What is the SMILES notation for [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium?
The canonical SMILES for [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium is C[N+](C)(C)c1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc12.
What is the InChIKey of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium?
The InChIKey is ZQMARHRRAGLBNP-ZNHSANFISA-N. The full InChI is InChI=1S/C13H20N5O4/c1-18(2,3)13-9-7(14-5-15-13)8(16-17-9)12-11(21)10(20)6(4-19)22-12/h5-6,10-12,19-21H,4H2,1-3H3,(H,16,17)/q+1/t6-,10-,11-,12+/m1/s1.
What are the key properties of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium?
[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium has a molecular weight of 310.33 g/mol, XLogP of -1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-trimethylazanium is sourced from PubChem (CID 131878000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).