2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid

C18H25N7O5 — CID 123566889

About 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid

2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid (PubChem CID 123566889) has the molecular formula C18H25N7O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
• PubChem CID: 123566889
• Molecular Formula: C18H25N7O5
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.19
• IUPAC Name: 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
• SMILES: C#CCOC1C(O)C(CC(N)CCC(N)C(=O)O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C18H25N7O5/c1-2-5-29-14-13(26)11(6-9(19)3-4-10(20)18(27)28)30-17(14)25-8-24-12-15(21)22-7-23-16(12)25/h1,7-11,13-14,17,26H,3-6,19-20H2,(H,27,28)(H2,21,22,23)
• InChIKey: UKLLOMDQDKCMMH-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 197.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid?

The IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid (CID 123566889) is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid.

What is the SMILES notation for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid?

The canonical SMILES for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid is C#CCOC1C(O)C(CC(N)CCC(N)C(=O)O)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid?

The InChIKey is UKLLOMDQDKCMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O5/c1-2-5-29-14-13(26)11(6-9(19)3-4-10(20)18(27)28)30-17(14)25-8-24-12-15(21)22-7-23-16(12)25/h1,7-11,13-14,17,26H,3-6,19-20H2,(H,27,28)(H2,21,22,23).

What are the key properties of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid?

2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid has a molecular weight of 419.44 g/mol, XLogP of -1.41, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid is sourced from PubChem (CID 123566889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).