2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid

C19H17N7O6 — CID 174274363

IUPAC2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)/N=C(\CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H17N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,21H,5-7H2,(H,27,28)(H,31,32)(H3,20,22,25,26,30)/b24-12+
InChIKeyDPIFOLOGBLSGER-WYMPLXKRSA-N
MW439.39 g/mol
LogP0.44
Rot. Bonds8

About 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid

2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid (PubChem CID 174274363) has the molecular formula C19H17N7O6 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
PubChem CID174274363
Molecular FormulaC19H17N7O6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)/N=C(\CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H17N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,21H,5-7H2,(H,27,28)(H,31,32)(H3,20,22,25,26,30)/b24-12+
InChIKeyDPIFOLOGBLSGER-WYMPLXKRSA-N
XLogP0.44
TPSA213.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135723200
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid?
The IUPAC name of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid (CID 174274363) is 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid?
The canonical SMILES for 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)/N=C(\CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid?
The InChIKey is DPIFOLOGBLSGER-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H17N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,21H,5-7H2,(H,27,28)(H,31,32)(H3,20,22,25,26,30)/b24-12+.
What are the key properties of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid?
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid has a molecular weight of 439.39 g/mol, XLogP of 0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid is sourced from PubChem (CID 174274363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).