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

C37H38N7O6P — CID 174813621

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

(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane (PubChem CID 174813621) has the molecular formula C37H38N7O6P and a molecular weight of 707.73 g/mol. Its IUPAC name is (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane
• PubChem CID: 174813621
• Molecular Formula: C37H38N7O6P
• Molecular Weight: 707.73 g/mol
• Exact Mass: 707.26
• IUPAC Name: (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane
• SMILES: Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H23N7O6.C18H15P/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);1-15H/t11-,12+;/m1./s1
• InChIKey: KWCZXTCNMRNNLE-LYCTWNKOSA-N
• XLogP: 3.16
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane (CID 174813621) is (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane.

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

The canonical SMILES for (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane is Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is KWCZXTCNMRNNLE-LYCTWNKOSA-N. The full InChI is InChI=1S/C19H23N7O6.C18H15P/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);1-15H/t11-,12+;/m1./s1.

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

(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane has a molecular weight of 707.73 g/mol, XLogP of 3.16, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane is sourced from PubChem (CID 174813621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).