2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C24H34N11O8P — CID 135843118

About 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 135843118) has the molecular formula C24H34N11O8P and a molecular weight of 635.58 g/mol. Its IUPAC name is 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135843118
• Molecular Formula: C24H34N11O8P
• Molecular Weight: 635.58 g/mol
• Exact Mass: 635.23
• IUPAC Name: 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: CCCCNP(=O)(OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1O)OC1CC(n2cnc3c(N)ncnc32)OC1CO
• InChI: InChI=1S/C24H34N11O8P/c1-2-3-4-31-44(39,43-13-6-17(41-14(13)7-36)34-10-29-18-20(25)27-9-28-21(18)34)40-8-15-12(37)5-16(42-15)35-11-30-19-22(35)32-24(26)33-23(19)38/h9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38)
• InChIKey: UZKMYKRGVGYNQA-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 265.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 135843118) is 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is CCCCNP(=O)(OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1O)OC1CC(n2cnc3c(N)ncnc32)OC1CO.

What is the InChIKey of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is UZKMYKRGVGYNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N11O8P/c1-2-3-4-31-44(39,43-13-6-17(41-14(13)7-36)34-10-29-18-20(25)27-9-28-21(18)34)40-8-15-12(37)5-16(42-15)35-11-30-19-22(35)32-24(26)33-23(19)38/h9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38).

What are the key properties of 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 635.58 g/mol, XLogP of -0.05, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135843118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).