(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C11H11Cl2N3O4 — CID 166124046

IUPAC(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(Cl)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O4/c12-5-1-7(13)15-10-4(5)2-14-16(10)11-9(19)8(18)6(3-17)20-11/h1-2,6,8-9,11,17-19H,3H2/t6-,8-,9-,11-/m1/s1
InChIKeyNQAIHRXPEFNWLG-PNHWDRBUSA-N
MW320.13 g/mol
LogP0.35
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 166124046) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID166124046
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(Cl)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O4/c12-5-1-7(13)15-10-4(5)2-14-16(10)11-9(19)8(18)6(3-17)20-11/h1-2,6,8-9,11,17-19H,3H2/t6-,8-,9-,11-/m1/s1
InChIKeyNQAIHRXPEFNWLG-PNHWDRBUSA-N
XLogP0.35
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135415643
(2R,3R,4S,5R)-2-[6-chloro-4-[[(1S)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162366651
(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167163196
(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102160309
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 135856005
(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 162488766
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135407110
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136663942
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
(2R,4S,5R)-2-[5-chloro-7-(cyclobutylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472540
(2R,4S,5R)-2-[5-chloro-7-(cyclopentylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472616
1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one
CID 46876058

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 166124046) is (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ncc3c(Cl)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NQAIHRXPEFNWLG-PNHWDRBUSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c12-5-1-7(13)15-10-4(5)2-14-16(10)11-9(19)8(18)6(3-17)20-11/h1-2,6,8-9,11,17-19H,3H2/t6-,8-,9-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 320.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 166124046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).