7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C19H22FN7O4 — CID 129355476

IUPAC7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c1F
InChIInChI=1S/C19H22FN7O4/c1-4-12-14(20)17(22-9-21-12)31-11-5-6-26(7-11)13(28)8-27-10-23-16-15(27)18(29)25(3)19(30)24(16)2/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyIZBHSNUFAGPUSG-LLVKDONJSA-N
MW431.43 g/mol
LogP-0.39
Rot. Bonds5

About 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 129355476) has the molecular formula C19H22FN7O4 and a molecular weight of 431.43 g/mol. Its IUPAC name is 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID129355476
Molecular FormulaC19H22FN7O4
Molecular Weight431.43 g/mol
Exact Mass431.17
IUPAC Name7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c1F
InChIInChI=1S/C19H22FN7O4/c1-4-12-14(20)17(22-9-21-12)31-11-5-6-26(7-11)13(28)8-27-10-23-16-15(27)18(29)25(3)19(30)24(16)2/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyIZBHSNUFAGPUSG-LLVKDONJSA-N
XLogP-0.39
TPSA117.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 129355476) is 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is CCc1ncnc(O[C@@H]2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c1F.
What is the InChIKey of 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IZBHSNUFAGPUSG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22FN7O4/c1-4-12-14(20)17(22-9-21-12)31-11-5-6-26(7-11)13(28)8-27-10-23-16-15(27)18(29)25(3)19(30)24(16)2/h9-11H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 431.43 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 129355476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).