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

C21H23N7O6 — CID 135399587

IUPACdimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC
InChIInChI=1S/C21H23N7O6/c1-33-15(29)8-7-14(20(32)34-2)26-18(30)11-3-5-12(6-4-11)23-9-13-10-24-17-16(25-13)19(31)28-21(22)27-17/h3-6,10,14,23H,7-9H2,1-2H3,(H,26,30)(H3,22,24,27,28,31)/t14-/m0/s1
InChIKeyYRIQMNAWNWGZTP-AWEZNQCLSA-N
MW469.46 g/mol
LogP0.13
Rot. Bonds9

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

dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 135399587) has the molecular formula C21H23N7O6 and a molecular weight of 469.46 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID135399587
Molecular FormulaC21H23N7O6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Namedimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC
InChIInChI=1S/C21H23N7O6/c1-33-15(29)8-7-14(20(32)34-2)26-18(30)11-3-5-12(6-4-11)23-9-13-10-24-17-16(25-13)19(31)28-21(22)27-17/h3-6,10,14,23H,7-9H2,1-2H3,(H,26,30)(H3,22,24,27,28,31)/t14-/m0/s1
InChIKeyYRIQMNAWNWGZTP-AWEZNQCLSA-N
XLogP0.13
TPSA191.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 135399587) is dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is YRIQMNAWNWGZTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N7O6/c1-33-15(29)8-7-14(20(32)34-2)26-18(30)11-3-5-12(6-4-11)23-9-13-10-24-17-16(25-13)19(31)28-21(22)27-17/h3-6,10,14,23H,7-9H2,1-2H3,(H,26,30)(H3,22,24,27,28,31)/t14-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 469.46 g/mol, XLogP of 0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135399587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).