[2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H27N10O11P — CID 170397162

About [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170397162) has the molecular formula C21H27N10O11P and a molecular weight of 626.48 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170397162
• Molecular Formula: C21H27N10O11P
• Molecular Weight: 626.48 g/mol
• Exact Mass: 626.16
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCOC1C(COP(=O)(O)OC2C(O)C(O)OC2n2cnc3c(=O)[nH]c(N)nc32)OC(n2cnc3c(N)ncnc32)C1O
• InChI: InChI=1S/C21H27N10O11P/c1-2-38-12-7(40-18(10(12)32)30-5-26-8-14(22)24-4-25-15(8)30)3-39-43(36,37)42-13-11(33)20(35)41-19(13)31-6-27-9-16(31)28-21(23)29-17(9)34/h4-7,10-13,18-20,32-33,35H,2-3H2,1H3,(H,36,37)(H2,22,24,25)(H3,23,28,29,34)
• InChIKey: GTNCIOLPNBSVHD-UHFFFAOYSA-N
• XLogP: -2.50
• TPSA: 303.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.48
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 170397162) is [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is CCOC1C(COP(=O)(O)OC2C(O)C(O)OC2n2cnc3c(=O)[nH]c(N)nc32)OC(n2cnc3c(N)ncnc32)C1O.

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

The InChIKey is GTNCIOLPNBSVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N10O11P/c1-2-38-12-7(40-18(10(12)32)30-5-26-8-14(22)24-4-25-15(8)30)3-39-43(36,37)42-13-11(33)20(35)41-19(13)31-6-27-9-16(31)28-21(23)29-17(9)34/h4-7,10-13,18-20,32-33,35H,2-3H2,1H3,(H,36,37)(H2,22,24,25)(H3,23,28,29,34).

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

[2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 626.48 g/mol, XLogP of -2.50, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170397162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).