2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one

C22H28N10O10 — CID 170412752

About 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 170412752) has the molecular formula C22H28N10O10 and a molecular weight of 592.53 g/mol. Its IUPAC name is 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 170412752
• Molecular Formula: C22H28N10O10
• Molecular Weight: 592.53 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: CCOC1C(COC(O)OC2C(O)OC(n3cnc4c(N)ncnc43)C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1O
• InChI: InChI=1S/C22H28N10O10/c1-2-38-12-7(40-18(10(12)33)32-6-28-9-16(32)29-21(24)30-17(9)35)3-39-22(37)41-13-11(34)19(42-20(13)36)31-5-27-8-14(23)25-4-26-15(8)31/h4-7,10-13,18-20,22,33-34,36-37H,2-3H2,1H3,(H2,23,25,26)(H3,24,29,30,35)
• InChIKey: BUBCVDLUUXSCDH-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 286.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 170412752) is 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one is CCOC1C(COC(O)OC2C(O)OC(n3cnc4c(N)ncnc43)C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1O.

What is the InChIKey of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is BUBCVDLUUXSCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O10/c1-2-38-12-7(40-18(10(12)33)32-6-28-9-16(32)29-21(24)30-17(9)35)3-39-22(37)41-13-11(34)19(42-20(13)36)31-5-27-8-14(23)25-4-26-15(8)31/h4-7,10-13,18-20,22,33-34,36-37H,2-3H2,1H3,(H2,23,25,26)(H3,24,29,30,35).

What are the key properties of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 592.53 g/mol, XLogP of -3.33, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 170412752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).