2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid

C24H20N6O7 — CID 72711627

IUPAC2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
SMILESCC(=O)N(CC(=O)O)c1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C24H20N6O7/c1-15(31)29(13-19(34)35)23-26-21-20(25-14-28(21)12-18(32)33)22(27-23)37-24(36)30(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,32,33)(H,34,35)
InChIKeyVIAIXIQOCDHHSD-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.69
Rot. Bonds8

About 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid

2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid (PubChem CID 72711627) has the molecular formula C24H20N6O7 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
PubChem CID72711627
Molecular FormulaC24H20N6O7
Molecular Weight504.46 g/mol
Exact Mass504.14
IUPAC Name2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
SMILESCC(=O)N(CC(=O)O)c1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C24H20N6O7/c1-15(31)29(13-19(34)35)23-26-21-20(25-14-28(21)12-18(32)33)22(27-23)37-24(36)30(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,32,33)(H,34,35)
InChIKeyVIAIXIQOCDHHSD-UHFFFAOYSA-N
XLogP2.69
TPSA168.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid
CID 70118113
[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10629573
[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate
CID 162459056
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
CID 11802340
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
CID 23511189

Frequently Asked Questions

What is the IUPAC name of 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid (CID 72711627) is 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid is CC(=O)N(CC(=O)O)c1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid?
The InChIKey is VIAIXIQOCDHHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O7/c1-15(31)29(13-19(34)35)23-26-21-20(25-14-28(21)12-18(32)33)22(27-23)37-24(36)30(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid?
2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid has a molecular weight of 504.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid is sourced from PubChem (CID 72711627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).