4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid

C14H19N5O8 — CID 169281179

About 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid

4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid (PubChem CID 169281179) has the molecular formula C14H19N5O8 and a molecular weight of 385.33 g/mol. Its IUPAC name is 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid
• PubChem CID: 169281179
• Molecular Formula: C14H19N5O8
• Molecular Weight: 385.33 g/mol
• Exact Mass: 385.12
• IUPAC Name: 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)n(CCCC(=O)O)c(=O)n2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C14H19N5O8/c15-13-16-10-7(11(25)17-13)18(3-1-2-6(21)22)14(26)19(10)12-9(24)8(23)5(4-20)27-12/h5,8-9,12,20,23-24H,1-4H2,(H,21,22)(H3,15,16,17,25)
• InChIKey: BWBAACKFCWAZRB-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 205.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	385.33
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid?

The IUPAC name of 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid (CID 169281179) is 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid.

What is the SMILES notation for 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid?

The canonical SMILES for 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid is Nc1nc2c(c(=O)[nH]1)n(CCCC(=O)O)c(=O)n2C1OC(CO)C(O)C1O.

What is the InChIKey of 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid?

The InChIKey is BWBAACKFCWAZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O8/c15-13-16-10-7(11(25)17-13)18(3-1-2-6(21)22)14(26)19(10)12-9(24)8(23)5(4-20)27-12/h5,8-9,12,20,23-24H,1-4H2,(H,21,22)(H3,15,16,17,25).

What are the key properties of 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid?

4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid has a molecular weight of 385.33 g/mol, XLogP of -3.06, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid is sourced from PubChem (CID 169281179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).