4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C34H24N6O7 — CID 88901767

IUPAC4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1nc(OCc2ccc(CNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C34H24N6O7/c35-34-39-30-29(37-16-38-30)32(40-34)46-15-18-3-1-17(2-4-18)14-36-31(43)19-5-8-22(33(44)45)25(11-19)28-23-9-6-20(41)12-26(23)47-27-13-21(42)7-10-24(27)28/h1-13,16,41H,14-15H2,(H,36,43)(H,44,45)(H3,35,37,38,39,40)
InChIKeyYOUDYORKZQUFEF-UHFFFAOYSA-N
MW628.60 g/mol
LogP4.73
Rot. Bonds8

About 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 88901767) has the molecular formula C34H24N6O7 and a molecular weight of 628.60 g/mol. Its IUPAC name is 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID88901767
Molecular FormulaC34H24N6O7
Molecular Weight628.60 g/mol
Exact Mass628.17
IUPAC Name4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1nc(OCc2ccc(CNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C34H24N6O7/c35-34-39-30-29(37-16-38-30)32(40-34)46-15-18-3-1-17(2-4-18)14-36-31(43)19-5-8-22(33(44)45)25(11-19)28-23-9-6-20(41)12-26(23)47-27-13-21(42)7-10-24(27)28/h1-13,16,41H,14-15H2,(H,36,43)(H,44,45)(H3,35,37,38,39,40)
InChIKeyYOUDYORKZQUFEF-UHFFFAOYSA-N
XLogP4.73
TPSA206.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.60
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid
CID 123501817
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 144746725
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate
CID 158198833
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88571757
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
CID 126713585

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 88901767) is 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1nc(OCc2ccc(CNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)cc2)c2[nH]cnc2n1.
What is the InChIKey of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is YOUDYORKZQUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N6O7/c35-34-39-30-29(37-16-38-30)32(40-34)46-15-18-3-1-17(2-4-18)14-36-31(43)19-5-8-22(33(44)45)25(11-19)28-23-9-6-20(41)12-26(23)47-27-13-21(42)7-10-24(27)28/h1-13,16,41H,14-15H2,(H,36,43)(H,44,45)(H3,35,37,38,39,40).
What are the key properties of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 628.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 88901767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).