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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Related Compounds

2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
CID 72711627
2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
CID 23511189
2-(6-chloro-2-fluoropurin-9-yl)acetic acid
CID 86049987
2-(2-anilino-6-chloropurin-9-yl)acetic acid
CID 19036012
2-(5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-3-yl)acetic acid
CID 95916394
2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one
CID 135666008
2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
CID 53319028
2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid
CID 95916407
N-[4-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24617001
2-(4-phenyl-5-pyridin-4-ylimidazol-1-yl)acetic acid
CID 70723096

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).