(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid

C26H29N5O6 — CID 7011068

About (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid (PubChem CID 7011068) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
• PubChem CID: 7011068
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
• SMILES: Cc1cccc(OC[C@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C26H29N5O6/c1-16-8-7-11-19(12-16)37-15-18(32)14-31-21-22(29(2)26(36)30(3)23(21)33)28-25(31)27-20(24(34)35)13-17-9-5-4-6-10-17/h4-12,18,20,32H,13-15H2,1-3H3,(H,27,28)(H,34,35)/t18-,20+/m1/s1
• InChIKey: UPNPBXQPNPSPDZ-QUCCMNQESA-N
• XLogP: 1.29
• TPSA: 140.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid (CID 7011068) is (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid is Cc1cccc(OC[C@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?

The InChIKey is UPNPBXQPNPSPDZ-QUCCMNQESA-N. The full InChI is InChI=1S/C26H29N5O6/c1-16-8-7-11-19(12-16)37-15-18(32)14-31-21-22(29(2)26(36)30(3)23(21)33)28-25(31)27-20(24(34)35)13-17-9-5-4-6-10-17/h4-12,18,20,32H,13-15H2,1-3H3,(H,27,28)(H,34,35)/t18-,20+/m1/s1.

What are the key properties of (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?

(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid has a molecular weight of 507.55 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7011068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).