(4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C19H21N7O — CID 67499872

IUPAC(4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-c3cc[n+]([O-])cc3)nc2N1C1CCCC1
InChIInChI=1S/C19H21N7O/c1-2-15-19-23-21-12-25(19)16-11-20-17(13-7-9-24(27)10-8-13)22-18(16)26(15)14-5-3-4-6-14/h7-12,14-15H,2-6H2,1H3/t15-/m1/s1
InChIKeyQCERFCJHUXMSKD-OAHLLOKOSA-N
MW363.43 g/mol
LogP2.57
Rot. Bonds3

About (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 67499872) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID67499872
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name(4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-c3cc[n+]([O-])cc3)nc2N1C1CCCC1
InChIInChI=1S/C19H21N7O/c1-2-15-19-23-21-12-25(19)16-11-20-17(13-7-9-24(27)10-8-13)22-18(16)26(15)14-5-3-4-6-14/h7-12,14-15H,2-6H2,1H3/t15-/m1/s1
InChIKeyQCERFCJHUXMSKD-OAHLLOKOSA-N
XLogP2.57
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 67499872) is (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-c3cc[n+]([O-])cc3)nc2N1C1CCCC1.
What is the InChIKey of (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is QCERFCJHUXMSKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N7O/c1-2-15-19-23-21-12-25(19)16-11-20-17(13-7-9-24(27)10-8-13)22-18(16)26(15)14-5-3-4-6-14/h7-12,14-15H,2-6H2,1H3/t15-/m1/s1.
What are the key properties of (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 363.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyclopentyl-4-ethyl-7-(1-oxidopyridin-1-ium-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 67499872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).