6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid

C18H25N5O8 — CID 69414581

About 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid

6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid (PubChem CID 69414581) has the molecular formula C18H25N5O8 and a molecular weight of 439.43 g/mol. Its IUPAC name is 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid
• PubChem CID: 69414581
• Molecular Formula: C18H25N5O8
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid
• SMILES: CCC(CCCC(=O)n1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(=O)O
• InChI: InChI=1S/C18H25N5O8/c1-2-8(17(29)30)4-3-5-10(25)23-15(28)11-14(21-18(23)19)22(7-20-11)16-13(27)12(26)9(6-24)31-16/h7-9,12-13,16,24,26-27H,2-6H2,1H3,(H2,19,21)(H,29,30)/t8?,9-,12-,13-,16-/m1/s1
• InChIKey: LYZNOKGOWYXEKU-WTBWQYLWSA-N
• XLogP: -1.29
• TPSA: 203.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid?

The IUPAC name of 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid (CID 69414581) is 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid.

What is the SMILES notation for 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid?

The canonical SMILES for 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid is CCC(CCCC(=O)n1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(=O)O.

What is the InChIKey of 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid?

The InChIKey is LYZNOKGOWYXEKU-WTBWQYLWSA-N. The full InChI is InChI=1S/C18H25N5O8/c1-2-8(17(29)30)4-3-5-10(25)23-15(28)11-14(21-18(23)19)22(7-20-11)16-13(27)12(26)9(6-24)31-16/h7-9,12-13,16,24,26-27H,2-6H2,1H3,(H2,19,21)(H,29,30)/t8?,9-,12-,13-,16-/m1/s1.

What are the key properties of 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid?

6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid has a molecular weight of 439.43 g/mol, XLogP of -1.29, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid is sourced from PubChem (CID 69414581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).