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

C19H17N7O6-2 — CID 135761165

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1
InChIKeyOVBPIULPVIDEAO-LBPRGKRZSA-L
MW439.39 g/mol
LogP-2.71
Rot. Bonds9

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 135761165) has the molecular formula C19H17N7O6-2 and a molecular weight of 439.39 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID135761165
Molecular FormulaC19H17N7O6-2
Molecular Weight439.39 g/mol
Exact Mass439.13
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1
InChIKeyOVBPIULPVIDEAO-LBPRGKRZSA-L
XLogP-2.71
TPSA218.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 5-2.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 135761165) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is 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-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is OVBPIULPVIDEAO-LBPRGKRZSA-L. The full InChI is InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 439.39 g/mol, XLogP of -2.71, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135761165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).