dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid

About dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid

dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid (PubChem CID 171370585) has the molecular formula C28H35N7O9S and a molecular weight of 645.70 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name	dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid
PubChem CID	171370585
Molecular Formula	C28H35N7O9S
Molecular Weight	645.70 g/mol
Exact Mass	645.22
IUPAC Name	dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid
SMILES	COC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)OC.Cc1ccc(S(=O)(=O)O)cc1
InChI	InChI=1S/C21H27N7O6.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,13-14,23,25H,7-10H2,1-2H3,(H,26,30)(H4,22,24,27,28,31);2-5H,1H3,(H,8,9,10)/t13-,14-;/m0./s1
InChIKey	FOCDNVSJLZYVDN-IODNYQNNSA-N
XLogP	1.14
TPSA	243.93 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid?

The IUPAC name of dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid (CID 171370585) is dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid.

What is the SMILES notation for dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid?

The canonical SMILES for dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid is COC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)OC.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid?

The InChIKey is FOCDNVSJLZYVDN-IODNYQNNSA-N. The full InChI is InChI=1S/C21H27N7O6.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,13-14,23,25H,7-10H2,1-2H3,(H,26,30)(H4,22,24,27,28,31);2-5H,1H3,(H,8,9,10)/t13-,14-;/m0./s1.

What are the key properties of dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid?

dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid has a molecular weight of 645.70 g/mol, XLogP of 1.14, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 171370585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).