sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate

C19H19N8NaO5 — CID 74089514

IUPACsodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)[O-])cc3)cnc2n1.[Na+]
InChIInChI=1S/C19H20N8O5.Na/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);/q;+1/p-1
InChIKeyCJNYIGNPSQIZPJ-UHFFFAOYSA-M
MW462.40 g/mol
LogP-4.09
Rot. Bonds9

About sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate

sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate (PubChem CID 74089514) has the molecular formula C19H19N8NaO5 and a molecular weight of 462.40 g/mol. Its IUPAC name is sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
PubChem CID74089514
Molecular FormulaC19H19N8NaO5
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Namesodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)[O-])cc3)cnc2n1.[Na+]
InChIInChI=1S/C19H20N8O5.Na/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);/q;+1/p-1
InChIKeyCJNYIGNPSQIZPJ-UHFFFAOYSA-M
XLogP-4.09
TPSA222.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-4.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 27950350
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione
CID 69344084
potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 144564588
2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 15950455
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
(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]pentanedioate;platinum(2+)
CID 172831641

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
The IUPAC name of sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate (CID 74089514) is sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
The canonical SMILES for sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)[O-])cc3)cnc2n1.[Na+].
What is the InChIKey of sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
The InChIKey is CJNYIGNPSQIZPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N8O5.Na/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate has a molecular weight of 462.40 g/mol, XLogP of -4.09, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 74089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).