(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid

About (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid

(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid (PubChem CID 160818233) has the molecular formula C29H31N7O9S and a molecular weight of 653.67 g/mol. Its IUPAC name is (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name	(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid
PubChem CID	160818233
Molecular Formula	C29H31N7O9S
Molecular Weight	653.67 g/mol
Exact Mass	653.19
IUPAC Name	(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid
SMILES	Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.O=S(=O)(O)c1cccc2ccccc12
InChI	InChI=1S/C19H23N7O6.C10H8O3S/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);1-7H,(H,11,12,13)/t11-,12-;/m0./s1
InChIKey	SFEQMURQFKTCKU-FXMYHANSSA-N
XLogP	1.80
TPSA	265.93 Å²
H-Bond Donors	9
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid?

The IUPAC name of (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid (CID 160818233) is (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid is Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.O=S(=O)(O)c1cccc2ccccc12.

What is the InChIKey of (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid?

The InChIKey is SFEQMURQFKTCKU-FXMYHANSSA-N. The full InChI is InChI=1S/C19H23N7O6.C10H8O3S/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);1-7H,(H,11,12,13)/t11-,12-;/m0./s1.

What are the key properties of (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid?

(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid has a molecular weight of 653.67 g/mol, XLogP of 1.80, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;naphthalene-1-sulfonic acid is sourced from PubChem (CID 160818233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).