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

C21H23N7O6 — CID 135509541

IUPAC2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CCCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H23N7O6/c22-21-27-17-16(19(32)28-21)25-13(10-24-17)2-1-9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,1-2,7-9H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)
InChIKeyLMPIPZMUJJNMSV-UHFFFAOYSA-N
MW469.46 g/mol
LogP0.39
Rot. Bonds11

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

2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135509541) has the molecular formula C21H23N7O6 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid
PubChem CID135509541
Molecular FormulaC21H23N7O6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Name2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CCCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H23N7O6/c22-21-27-17-16(19(32)28-21)25-13(10-24-17)2-1-9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,1-2,7-9H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)
InChIKeyLMPIPZMUJJNMSV-UHFFFAOYSA-N
XLogP0.39
TPSA213.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid (CID 135509541) is 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid is Nc1nc2ncc(CCCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is LMPIPZMUJJNMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O6/c22-21-27-17-16(19(32)28-21)25-13(10-24-17)2-1-9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,1-2,7-9H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32).
What are the key properties of 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 469.46 g/mol, XLogP of 0.39, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135509541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).