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

C20H21N7O6 — CID 135460352

IUPAC2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C20H21N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,9,13,22H,5-8H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)
InChIKeyQXARTGUOGAZGKO-UHFFFAOYSA-N
MW455.43 g/mol
LogP-0.00
Rot. Bonds10

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

2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135460352) has the molecular formula C20H21N7O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
PubChem CID135460352
Molecular FormulaC20H21N7O6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C20H21N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,9,13,22H,5-8H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)
InChIKeyQXARTGUOGAZGKO-UHFFFAOYSA-N
XLogP-0.00
TPSA213.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 5-0.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid (CID 135460352) is 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid is Nc1nc2ncc(CCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is QXARTGUOGAZGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,9,13,22H,5-8H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31).
What are the key properties of 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 455.43 g/mol, XLogP of -0.00, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135460352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).