4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate

C14H15N6O3- — CID 135926603

About 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate

4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate (PubChem CID 135926603) has the molecular formula C14H15N6O3- and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate.

Molecular Properties

• Compound Name: 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate
• PubChem CID: 135926603
• Molecular Formula: C14H15N6O3-
• Molecular Weight: 315.31 g/mol
• Exact Mass: 315.12
• IUPAC Name: 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate
• SMILES: Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)[O-])cc1)CN2
• InChI: InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/t9-/m0/s1
• InChIKey: OXIZGFYJYJOABB-VIFPVBQESA-M
• XLogP: -0.97
• TPSA: 147.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.31
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate (CID 135926603) is 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate.

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

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

What is the InChIKey of 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate?

The InChIKey is OXIZGFYJYJOABB-VIFPVBQESA-M. The full InChI is InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/t9-/m0/s1.

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

4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate has a molecular weight of 315.31 g/mol, XLogP of -0.97, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate is sourced from PubChem (CID 135926603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).