4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid

C13H13N7O2 — CID 3246450

IUPAC4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid
SMILESNc1nc(N)c2[nH]c(CNc3ccc(C(=O)O)cc3)nc2n1
InChIInChI=1S/C13H13N7O2/c14-10-9-11(20-13(15)19-10)18-8(17-9)5-16-7-3-1-6(2-4-7)12(21)22/h1-4,16H,5H2,(H,21,22)(H5,14,15,17,18,19,20)
InChIKeyWEAIDDOLGAIXED-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.83
Rot. Bonds4

About 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid

4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid (PubChem CID 3246450) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid
PubChem CID3246450
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid
SMILESNc1nc(N)c2[nH]c(CNc3ccc(C(=O)O)cc3)nc2n1
InChIInChI=1S/C13H13N7O2/c14-10-9-11(20-13(15)19-10)18-8(17-9)5-16-7-3-1-6(2-4-7)12(21)22/h1-4,16H,5H2,(H,21,22)(H5,14,15,17,18,19,20)
InChIKeyWEAIDDOLGAIXED-UHFFFAOYSA-N
XLogP0.83
TPSA155.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
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4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
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4-(1,2-oxazol-3-ylmethylamino)benzoic acid
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4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
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4-[(1H-indazol-5-ylamino)methyl]benzoic acid
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4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid (CID 3246450) is 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid is Nc1nc(N)c2[nH]c(CNc3ccc(C(=O)O)cc3)nc2n1.
What is the InChIKey of 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid?
The InChIKey is WEAIDDOLGAIXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c14-10-9-11(20-13(15)19-10)18-8(17-9)5-16-7-3-1-6(2-4-7)12(21)22/h1-4,16H,5H2,(H,21,22)(H5,14,15,17,18,19,20).
What are the key properties of 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid?
4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diamino-7H-purin-8-yl)methylamino]benzoic acid is sourced from PubChem (CID 3246450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).