4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

C22H30N6O10 — CID 145265853

About 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145265853) has the molecular formula C22H30N6O10 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
• PubChem CID: 145265853
• Molecular Formula: C22H30N6O10
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.20
• IUPAC Name: 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3C(O)(O)C(O)(O)C(O)(O)C3(O)O)c1)CC(=O)N2
• InChI: InChI=1S/C22H30N6O10/c1-2-3-7-38-18-25-16(23)15-17(26-18)27(11-14(29)24-15)9-12-5-4-6-13(8-12)10-28-21(34,35)19(30,31)20(32,33)22(28,36)37/h4-6,8,30-37H,2-3,7,9-11H2,1H3,(H,24,29)(H2,23,25,26)
• InChIKey: DUVQFFXXWLDXHC-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 258.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

The IUPAC name of 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145265853) is 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

What is the SMILES notation for 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

The canonical SMILES for 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3C(O)(O)C(O)(O)C(O)(O)C3(O)O)c1)CC(=O)N2.

What is the InChIKey of 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

The InChIKey is DUVQFFXXWLDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O10/c1-2-3-7-38-18-25-16(23)15-17(26-18)27(11-14(29)24-15)9-12-5-4-6-13(8-12)10-28-21(34,35)19(30,31)20(32,33)22(28,36)37/h4-6,8,30-37H,2-3,7,9-11H2,1H3,(H,24,29)(H2,23,25,26).

What are the key properties of 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 538.51 g/mol, XLogP of -3.35, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145265853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).