RS8

C₁₈H₁₇N₇O₅ — CID 135566777

About RS8

RS8 (PubChem CID 135566777) has the molecular formula C₁₈H₁₇N₇O₅ and a molecular weight of 411.38 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: RS8
• PubChem CID: 135566777
• Molecular Formula: C₁₈H₁₇N₇O₅
• Molecular Weight: 411.38 g/mol
• Exact Mass: 411.13
• IUPAC Name: (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
• InChI: InChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1
• InChIKey: XYQCEJDIFQQSAN-JTQLQIEISA-N
• XLogP: -1.16
• TPSA: 193.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.38
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of RS8?

The IUPAC name of RS8 (CID 135566777) is (2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for RS8?

The canonical SMILES for RS8 is Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1.

What is the InChIKey of RS8?

The InChIKey is XYQCEJDIFQQSAN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1.

What are the key properties of RS8?

RS8 has a molecular weight of 411.38 g/mol, XLogP of -1.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for RS8 is sourced from PubChem (CID 135566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135566777 — identifiers, structure, computed properties (public domain)

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