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

C16H16N6O3 — CID 135481227

IUPAC4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
SMILESNc1nc2ncc(CCCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C16H16N6O3/c17-16-21-13-12(14(23)22-16)20-11(8-19-13)2-1-7-18-10-5-3-9(4-6-10)15(24)25/h3-6,8,18H,1-2,7H2,(H,24,25)(H3,17,19,21,22,23)
InChIKeyZLTCAKWCTZNZKX-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.04
Rot. Bonds6

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

4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid (PubChem CID 135481227) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
PubChem CID135481227
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
SMILESNc1nc2ncc(CCCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C16H16N6O3/c17-16-21-13-12(14(23)22-16)20-11(8-19-13)2-1-7-18-10-5-3-9(4-6-10)15(24)25/h3-6,8,18H,1-2,7H2,(H,24,25)(H3,17,19,21,22,23)
InChIKeyZLTCAKWCTZNZKX-UHFFFAOYSA-N
XLogP1.04
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid
CID 166558058
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
CID 136598064
(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
CID 140532658
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
CID 174274363

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid?
The IUPAC name of 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid (CID 135481227) is 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid.
What is the SMILES notation for 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid?
The canonical SMILES for 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid is Nc1nc2ncc(CCCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid?
The InChIKey is ZLTCAKWCTZNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c17-16-21-13-12(14(23)22-16)20-11(8-19-13)2-1-7-18-10-5-3-9(4-6-10)15(24)25/h3-6,8,18H,1-2,7H2,(H,24,25)(H3,17,19,21,22,23).
What are the key properties of 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid?
4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid is sourced from PubChem (CID 135481227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).