4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C19H19N7O5 — CID 135723200

IUPAC4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)NC(C=O)CCC(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H19N7O5/c20-19-25-16-15(18(31)26-19)23-13(8-22-16)7-21-11-3-1-10(2-4-11)17(30)24-12(9-27)5-6-14(28)29/h1-4,8-9,12,21H,5-7H2,(H,24,30)(H,28,29)(H3,20,22,25,26,31)
InChIKeyZTWOXLOHOPWZFM-UHFFFAOYSA-N
MW425.41 g/mol
LogP0.07
Rot. Bonds9

About 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 135723200) has the molecular formula C19H19N7O5 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID135723200
Molecular FormulaC19H19N7O5
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)NC(C=O)CCC(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H19N7O5/c20-19-25-16-15(18(31)26-19)23-13(8-22-16)7-21-11-3-1-10(2-4-11)17(30)24-12(9-27)5-6-14(28)29/h1-4,8-9,12,21H,5-7H2,(H,24,30)(H,28,29)(H3,20,22,25,26,31)
InChIKeyZTWOXLOHOPWZFM-UHFFFAOYSA-N
XLogP0.07
TPSA193.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 136598445
(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
sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
CID 175734277
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 136511359

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 135723200) is 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(C=O)CCC(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZTWOXLOHOPWZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O5/c20-19-25-16-15(18(31)26-19)23-13(8-22-16)7-21-11-3-1-10(2-4-11)17(30)24-12(9-27)5-6-14(28)29/h1-4,8-9,12,21H,5-7H2,(H,24,30)(H,28,29)(H3,20,22,25,26,31).
What are the key properties of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 425.41 g/mol, XLogP of 0.07, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135723200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).