2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride

C20H22ClN7O5S — CID 54606976

IUPAC2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
SMILESCN(Cc1cnc2[nH]c(N)nc(=S)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.Cl
InChIInChI=1S/C20H21N7O5S.ClH/c1-27(9-11-8-22-16-15(23-11)18(33)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(31)32)6-7-14(28)29;/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H3,21,22,25,26,33);1H
InChIKeyUFCYFGIPXBRYHV-UHFFFAOYSA-N
MW507.96 g/mol
LogP1.77
Rot. Bonds9

About 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride

2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride (PubChem CID 54606976) has the molecular formula C20H22ClN7O5S and a molecular weight of 507.96 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
PubChem CID54606976
Molecular FormulaC20H22ClN7O5S
Molecular Weight507.96 g/mol
Exact Mass507.11
IUPAC Name2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
SMILESCN(Cc1cnc2[nH]c(N)nc(=S)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.Cl
InChIInChI=1S/C20H21N7O5S.ClH/c1-27(9-11-8-22-16-15(23-11)18(33)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(31)32)6-7-14(28)29;/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H3,21,22,25,26,33);1H
InChIKeyUFCYFGIPXBRYHV-UHFFFAOYSA-N
XLogP1.77
TPSA187.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride with MolForge

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Related Compounds

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 135415773
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
2-amino-3,7-dihydropurine-6-thione;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;3,7-dihydropurine-6-thione;platinum;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 174858926
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid
CID 174705983

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride?
The IUPAC name of 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride (CID 54606976) is 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride?
The canonical SMILES for 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride is CN(Cc1cnc2[nH]c(N)nc(=S)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.Cl.
What is the InChIKey of 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride?
The InChIKey is UFCYFGIPXBRYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5S.ClH/c1-27(9-11-8-22-16-15(23-11)18(33)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(31)32)6-7-14(28)29;/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H3,21,22,25,26,33);1H.
What are the key properties of 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride?
2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride has a molecular weight of 507.96 g/mol, XLogP of 1.77, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride is sourced from PubChem (CID 54606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).