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

C21H23N9O6 — CID 167702999

IUPAC(2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILESCN(C)N=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H23N9O6/c1-30(2)29-28-21-26-17-16(19(34)27-21)24-13(10-23-17)9-22-12-5-3-11(4-6-12)18(33)25-14(20(35)36)7-8-15(31)32/h3-6,10,14,22H,7-9H2,1-2H3,(H,25,33)(H,31,32)(H,35,36)(H,23,26,27,34)/t14-/m0/s1
InChIKeyJNRKKTIJRRWPOY-AWEZNQCLSA-N
MW497.47 g/mol
LogP0.93
Rot. Bonds11

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

(2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 167702999) has the molecular formula C21H23N9O6 and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
PubChem CID167702999
Molecular FormulaC21H23N9O6
Molecular Weight497.47 g/mol
Exact Mass497.18
IUPAC Name(2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILESCN(C)N=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H23N9O6/c1-30(2)29-28-21-26-17-16(19(34)27-21)24-13(10-23-17)9-22-12-5-3-11(4-6-12)18(33)25-14(20(35)36)7-8-15(31)32/h3-6,10,14,22H,7-9H2,1-2H3,(H,25,33)(H,31,32)(H,35,36)(H,23,26,27,34)/t14-/m0/s1
InChIKeyJNRKKTIJRRWPOY-AWEZNQCLSA-N
XLogP0.93
TPSA215.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide
CID 174852250
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(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
sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
CID 175734277
(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-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 151947786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 167702999) is (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CN(C)N=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is JNRKKTIJRRWPOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N9O6/c1-30(2)29-28-21-26-17-16(19(34)27-21)24-13(10-23-17)9-22-12-5-3-11(4-6-12)18(33)25-14(20(35)36)7-8-15(31)32/h3-6,10,14,22H,7-9H2,1-2H3,(H,25,33)(H,31,32)(H,35,36)(H,23,26,27,34)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 497.47 g/mol, XLogP of 0.93, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-(dimethylaminodiazenyl)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 167702999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).