5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one

C11H14N4O5 — CID 135011179

IUPAC5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESNc1cc2c([C@@H]3O[C@H](CO)C(O)C3O)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C11H14N4O5/c12-5-1-3-6(14-15-7(3)11(19)13-5)10-9(18)8(17)4(2-16)20-10/h1,4,8-10,16-18H,2H2,(H,14,15)(H3,12,13,19)/t4-,8?,9?,10+/m1/s1
InChIKeyMJZLHUNZXUYKSA-JUZYXWBHSA-N
MW282.26 g/mol
LogP-2.01
Rot. Bonds2

About 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one

5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 135011179) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
PubChem CID135011179
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESNc1cc2c([C@@H]3O[C@H](CO)C(O)C3O)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C11H14N4O5/c12-5-1-3-6(14-15-7(3)11(19)13-5)10-9(18)8(17)4(2-16)20-10/h1,4,8-10,16-18H,2H2,(H,14,15)(H3,12,13,19)/t4-,8?,9?,10+/m1/s1
InChIKeyMJZLHUNZXUYKSA-JUZYXWBHSA-N
XLogP-2.01
TPSA157.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one (CID 135011179) is 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one is Nc1cc2c([C@@H]3O[C@H](CO)C(O)C3O)[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is MJZLHUNZXUYKSA-JUZYXWBHSA-N. The full InChI is InChI=1S/C11H14N4O5/c12-5-1-3-6(14-15-7(3)11(19)13-5)10-9(18)8(17)4(2-16)20-10/h1,4,8-10,16-18H,2H2,(H,14,15)(H3,12,13,19)/t4-,8?,9?,10+/m1/s1.
What are the key properties of 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one?
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 282.26 g/mol, XLogP of -2.01, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 135011179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).