(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid

C19H17N7O7 — CID 162641184

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid
SMILES[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([2H])c([2H])c1NC(=O)c1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C19H17N7O7/c20-19-25-14-13(17(31)26-19)23-11(7-21-14)16(30)22-9-3-1-8(2-4-9)15(29)24-10(18(32)33)5-6-12(27)28/h1-4,7,10H,5-6H2,(H,22,30)(H,24,29)(H,27,28)(H,32,33)(H3,20,21,25,26,31)/t10-/m0/s1/i1D,2D,3D,4D
InChIKeyHOYWIHISJSBZLW-JHHKPOHYSA-N
MW459.41 g/mol
LogP-0.40
Rot. Bonds8

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid (PubChem CID 162641184) has the molecular formula C19H17N7O7 and a molecular weight of 459.41 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid
PubChem CID162641184
Molecular FormulaC19H17N7O7
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid
SMILES[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([2H])c([2H])c1NC(=O)c1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C19H17N7O7/c20-19-25-14-13(17(31)26-19)23-11(7-21-14)16(30)22-9-3-1-8(2-4-9)15(29)24-10(18(32)33)5-6-12(27)28/h1-4,7,10H,5-6H2,(H,22,30)(H,24,29)(H,27,28)(H,32,33)(H3,20,21,25,26,31)/t10-/m0/s1/i1D,2D,3D,4D
InChIKeyHOYWIHISJSBZLW-JHHKPOHYSA-N
XLogP-0.40
TPSA230.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(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
(2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid
CID 137177095
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
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
(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-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
CID 175734277
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid (CID 162641184) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid is [2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([2H])c([2H])c1NC(=O)c1cnc2nc(N)[nH]c(=O)c2n1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid?
The InChIKey is HOYWIHISJSBZLW-JHHKPOHYSA-N. The full InChI is InChI=1S/C19H17N7O7/c20-19-25-14-13(17(31)26-19)23-11(7-21-14)16(30)22-9-3-1-8(2-4-9)15(29)24-10(18(32)33)5-6-12(27)28/h1-4,7,10H,5-6H2,(H,22,30)(H,24,29)(H,27,28)(H,32,33)(H3,20,21,25,26,31)/t10-/m0/s1/i1D,2D,3D,4D.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid has a molecular weight of 459.41 g/mol, XLogP of -0.40, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 162641184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).