(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C17H20N4O4 — CID 122496874

IUPAC(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cnn(C)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20N4O4/c1-9-3-5-18-16-11(9)4-6-21(16)17-14(24)13(23)15(25-17)12(22)10-7-19-20(2)8-10/h3-8,12-15,17,22-24H,1-2H3/t12-,13+,14-,15-,17-/m1/s1
InChIKeyHPYNZQNGWNVQLP-JRBZFYFNSA-N
MW344.37 g/mol
LogP0.43
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 122496874) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
PubChem CID122496874
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cnn(C)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20N4O4/c1-9-3-5-18-16-11(9)4-6-21(16)17-14(24)13(23)15(25-17)12(22)10-7-19-20(2)8-10/h3-8,12-15,17,22-24H,1-2H3/t12-,13+,14-,15-,17-/m1/s1
InChIKeyHPYNZQNGWNVQLP-JRBZFYFNSA-N
XLogP0.43
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 122496874) is (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cnn(C)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The InChIKey is HPYNZQNGWNVQLP-JRBZFYFNSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-9-3-5-18-16-11(9)4-6-21(16)17-14(24)13(23)15(25-17)12(22)10-7-19-20(2)8-10/h3-8,12-15,17,22-24H,1-2H3/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 344.37 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).