2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid

C21H25N9O6 — CID 89431267

IUPAC2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCO)C(=O)O)cc3)nc2c(=O)n1N
InChIInChI=1S/C21H25N9O6/c22-21-29-17-16(19(34)30(21)23)27-13(10-26-17)9-25-12-3-1-11(2-4-12)18(33)28-14(20(35)36)5-6-15(32)24-7-8-31/h1-4,10,14,25,31H,5-9,23H2,(H,24,32)(H,28,33)(H,35,36)(H2,22,26,29)
InChIKeyZRSAJGJHROODMZ-UHFFFAOYSA-N
MW499.49 g/mol
LogP-1.83
Rot. Bonds11

About 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid

2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid (PubChem CID 89431267) has the molecular formula C21H25N9O6 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid
PubChem CID89431267
Molecular FormulaC21H25N9O6
Molecular Weight499.49 g/mol
Exact Mass499.19
IUPAC Name2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCO)C(=O)O)cc3)nc2c(=O)n1N
InChIInChI=1S/C21H25N9O6/c22-21-29-17-16(19(34)30(21)23)27-13(10-26-17)9-25-12-3-1-11(2-4-12)18(33)28-14(20(35)36)5-6-15(32)24-7-8-31/h1-4,10,14,25,31H,5-9,23H2,(H,24,32)(H,28,33)(H,35,36)(H2,22,26,29)
InChIKeyZRSAJGJHROODMZ-UHFFFAOYSA-N
XLogP-1.83
TPSA240.47 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500499.49
LogP ≤ 5-1.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid
CID 136727778
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-(3-sulfanylpropanoylamino)ethylamino]pentanoic acid
CID 155545708
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2-methylpropylamino)-5-oxopentanoic acid
CID 159673914
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
CID 164577531
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532
(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
(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-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-carboxypropan-2-yl]amino]-5-oxopentanoic acid
CID 136591426
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid (CID 89431267) is 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCO)C(=O)O)cc3)nc2c(=O)n1N.
What is the InChIKey of 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid?
The InChIKey is ZRSAJGJHROODMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O6/c22-21-29-17-16(19(34)30(21)23)27-13(10-26-17)9-25-12-3-1-11(2-4-12)18(33)28-14(20(35)36)5-6-15(32)24-7-8-31/h1-4,10,14,25,31H,5-9,23H2,(H,24,32)(H,28,33)(H,35,36)(H2,22,26,29).
What are the key properties of 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid?
2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid has a molecular weight of 499.49 g/mol, XLogP of -1.83, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,3-diamino-4-oxopteridin-6-yl)methylamino]benzoyl]amino]-5-(2-hydroxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 89431267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).