(7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one

C22H24N6O2 — CID 71602778

IUPAC(7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@H]1CCOC1
InChIInChI=1S/C22H24N6O2/c1-3-17-21(29)26(2)18-13-24-22(25-20(18)28(17)16-9-12-30-14-16)27-11-10-23-19(27)15-7-5-4-6-8-15/h4-8,10-11,13,16-17H,3,9,12,14H2,1-2H3/t16-,17+/m0/s1
InChIKeyUMJFDLYATACWKW-DLBZAZTESA-N
MW404.47 g/mol
LogP2.68
Rot. Bonds4

About (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one

(7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one (PubChem CID 71602778) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
PubChem CID71602778
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@H]1CCOC1
InChIInChI=1S/C22H24N6O2/c1-3-17-21(29)26(2)18-13-24-22(25-20(18)28(17)16-9-12-30-14-16)27-11-10-23-19(27)15-7-5-4-6-8-15/h4-8,10-11,13,16-17H,3,9,12,14H2,1-2H3/t16-,17+/m0/s1
InChIKeyUMJFDLYATACWKW-DLBZAZTESA-N
XLogP2.68
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one (CID 71602778) is (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@H]1CCOC1.
What is the InChIKey of (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one?
The InChIKey is UMJFDLYATACWKW-DLBZAZTESA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-17-21(29)26(2)18-13-24-22(25-20(18)28(17)16-9-12-30-14-16)27-11-10-23-19(27)15-7-5-4-6-8-15/h4-8,10-11,13,16-17H,3,9,12,14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one?
(7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one has a molecular weight of 404.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-5-methyl-8-[(3S)-oxolan-3-yl]-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one is sourced from PubChem (CID 71602778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).