9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione

C19H22N6O4 — CID 110154591

IUPAC9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn([C@@H]3CN(C(=O)c4ccc(CN)cc4)C[C@H]3O)c2n(C)c1=O
InChIInChI=1S/C19H22N6O4/c1-22-16-15(18(28)23(2)19(22)29)21-10-25(16)13-8-24(9-14(13)26)17(27)12-5-3-11(7-20)4-6-12/h3-6,10,13-14,26H,7-9,20H2,1-2H3/t13-,14-/m1/s1
InChIKeyQBWMDFWBOYZQMM-ZIAGYGMSSA-N
MW398.42 g/mol
LogP-1.05
Rot. Bonds3

About 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione

9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110154591) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110154591
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn([C@@H]3CN(C(=O)c4ccc(CN)cc4)C[C@H]3O)c2n(C)c1=O
InChIInChI=1S/C19H22N6O4/c1-22-16-15(18(28)23(2)19(22)29)21-10-25(16)13-8-24(9-14(13)26)17(27)12-5-3-11(7-20)4-6-12/h3-6,10,13-14,26H,7-9,20H2,1-2H3/t13-,14-/m1/s1
InChIKeyQBWMDFWBOYZQMM-ZIAGYGMSSA-N
XLogP-1.05
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110154591) is 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2ncn([C@@H]3CN(C(=O)c4ccc(CN)cc4)C[C@H]3O)c2n(C)c1=O.
What is the InChIKey of 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QBWMDFWBOYZQMM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-22-16-15(18(28)23(2)19(22)29)21-10-25(16)13-8-24(9-14(13)26)17(27)12-5-3-11(7-20)4-6-12/h3-6,10,13-14,26H,7-9,20H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 398.42 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110154591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).