(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

C23H20N4O3 — CID 122376027

IUPAC(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncc(C#Cc2cccc3ccccc23)c2c1cnn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C23H20N4O3/c24-23-18-12-26-27(21-10-19(29)20(13-28)30-21)22(18)16(11-25-23)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,11-12,19-21,28-29H,10,13H2,(H2,24,25)/t19-,20+,21+/m0/s1
InChIKeyRCUPOGUMSXREGO-PWRODBHTSA-N
MW400.44 g/mol
LogP2.21
Rot. Bonds2

About (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 122376027) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID122376027
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncc(C#Cc2cccc3ccccc23)c2c1cnn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C23H20N4O3/c24-23-18-12-26-27(21-10-19(29)20(13-28)30-21)22(18)16(11-25-23)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,11-12,19-21,28-29H,10,13H2,(H2,24,25)/t19-,20+,21+/m0/s1
InChIKeyRCUPOGUMSXREGO-PWRODBHTSA-N
XLogP2.21
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467
(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 122204729
N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide
CID 90764560
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 131845601
2-(hydroxymethyl)-5-(4-methoxypyrazolo[3,4-b]pyridin-1-yl)oxolan-3-ol
CID 14410915
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 14410743
(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 639409
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 122376027) is (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncc(C#Cc2cccc3ccccc23)c2c1cnn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is RCUPOGUMSXREGO-PWRODBHTSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-23-18-12-26-27(21-10-19(29)20(13-28)30-21)22(18)16(11-25-23)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,11-12,19-21,28-29H,10,13H2,(H2,24,25)/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 400.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 122376027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).