(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C15H15N5O3 — CID 166612280

IUPAC(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1[nH]nc2ncccc12
InChIInChI=1S/C15H15N5O3/c21-10-7-23-12-9(6-22-13(10)12)20-5-4-17-15(20)11-8-2-1-3-16-14(8)19-18-11/h1-5,9-10,12-13,21H,6-7H2,(H,16,18,19)/t9-,10+,12+,13+/m0/s1
InChIKeyNPMJCLWHAPKHQN-XKAARJIMSA-N
MW313.32 g/mol
LogP0.52
Rot. Bonds2

About (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 166612280) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID166612280
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1[nH]nc2ncccc12
InChIInChI=1S/C15H15N5O3/c21-10-7-23-12-9(6-22-13(10)12)20-5-4-17-15(20)11-8-2-1-3-16-14(8)19-18-11/h1-5,9-10,12-13,21H,6-7H2,(H,16,18,19)/t9-,10+,12+,13+/m0/s1
InChIKeyNPMJCLWHAPKHQN-XKAARJIMSA-N
XLogP0.52
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Related Compounds

(3S,3aR,6R,6aR)-3-[2-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421664
3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 170511440
(3S,3aR,6R,6aR)-3-[2-(3,4-dichlorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419975
(3R,3aR,6R,6aR)-3-[2-(1-benzothiophen-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426027
(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417763
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417753
(3S,3aR,6R,6aR)-3-[2-[3-(2-piperidin-1-ylethoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421507
(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598620
(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426946
(3R,3aR,6R,6aR)-3-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419054
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598465
[6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-1H-benzimidazol-2-yl]methanol
CID 139598813

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 166612280) is (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1[nH]nc2ncccc12.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is NPMJCLWHAPKHQN-XKAARJIMSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-10-7-23-12-9(6-22-13(10)12)20-5-4-17-15(20)11-8-2-1-3-16-14(8)19-18-11/h1-5,9-10,12-13,21H,6-7H2,(H,16,18,19)/t9-,10+,12+,13+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 313.32 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 166612280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).