phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate

C14H13N6O6P — CID 135509142

IUPACphosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
SMILESNc1nc2ncc(CNc3ccc(C(=O)OP(=O)(O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
InChIKeyDNKVHXNVVYQUDC-UHFFFAOYSA-N
MW392.27 g/mol
LogP0.16
Rot. Bonds5

About phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate

phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate (PubChem CID 135509142) has the molecular formula C14H13N6O6P and a molecular weight of 392.27 g/mol. Its IUPAC name is phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate.

Molecular Properties

Compound Namephosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
PubChem CID135509142
Molecular FormulaC14H13N6O6P
Molecular Weight392.27 g/mol
Exact Mass392.06
IUPAC Namephosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
SMILESNc1nc2ncc(CNc3ccc(C(=O)OP(=O)(O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
InChIKeyDNKVHXNVVYQUDC-UHFFFAOYSA-N
XLogP0.16
TPSA193.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The IUPAC name of phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate (CID 135509142) is phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate.
What is the SMILES notation for phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The canonical SMILES for phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate is Nc1nc2ncc(CNc3ccc(C(=O)OP(=O)(O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The InChIKey is DNKVHXNVVYQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21).
What are the key properties of phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate has a molecular weight of 392.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate is sourced from PubChem (CID 135509142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).