2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid

C20H16N6O4 — CID 70118113

IUPAC2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid
SMILESNc1nc2c(ncn2CC(=O)O)c(=O)n1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16N6O4/c21-19-23-17-16(22-12-24(17)11-15(27)28)18(29)26(19)20(30)25(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2,(H2,21,23)(H,27,28)
InChIKeyCUNNBWHJTULVRD-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.07
Rot. Bonds4

About 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid

2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid (PubChem CID 70118113) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid
PubChem CID70118113
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Name2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid
SMILESNc1nc2c(ncn2CC(=O)O)c(=O)n1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16N6O4/c21-19-23-17-16(22-12-24(17)11-15(27)28)18(29)26(19)20(30)25(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2,(H2,21,23)(H,27,28)
InChIKeyCUNNBWHJTULVRD-UHFFFAOYSA-N
XLogP2.07
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid?
The IUPAC name of 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid (CID 70118113) is 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid is Nc1nc2c(ncn2CC(=O)O)c(=O)n1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid?
The InChIKey is CUNNBWHJTULVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c21-19-23-17-16(22-12-24(17)11-15(27)28)18(29)26(19)20(30)25(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2,(H2,21,23)(H,27,28).
What are the key properties of 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid?
2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid has a molecular weight of 404.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid is sourced from PubChem (CID 70118113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).