2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid

C24H35N5O11 — CID 174218658

About 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid

2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid (PubChem CID 174218658) has the molecular formula C24H35N5O11 and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
• PubChem CID: 174218658
• Molecular Formula: C24H35N5O11
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
• SMILES: CC(=O)O[C@@H]1[C@H](CC(=O)O)[C@H](COCCOCCOCCO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C24H35N5O11/c1-13(2)21(34)27-24-26-20-18(22(35)28-24)25-12-29(20)23-19(39-14(3)31)15(10-17(32)33)16(40-23)11-38-9-8-37-7-6-36-5-4-30/h12-13,15-16,19,23,30H,4-11H2,1-3H3,(H,32,33)(H2,26,27,28,34,35)/t15-,16+,19-,23-/m1/s1
• InChIKey: FLOPQTINIZRYCY-QIEVIBBNSA-N
• XLogP: -0.32
• TPSA: 213.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid (CID 174218658) is 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid is CC(=O)O[C@@H]1[C@H](CC(=O)O)[C@H](COCCOCCOCCO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The InChIKey is FLOPQTINIZRYCY-QIEVIBBNSA-N. The full InChI is InChI=1S/C24H35N5O11/c1-13(2)21(34)27-24-26-20-18(22(35)28-24)25-12-29(20)23-19(39-14(3)31)15(10-17(32)33)16(40-23)11-38-9-8-37-7-6-36-5-4-30/h12-13,15-16,19,23,30H,4-11H2,1-3H3,(H,32,33)(H2,26,27,28,34,35)/t15-,16+,19-,23-/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid has a molecular weight of 569.57 g/mol, XLogP of -0.32, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 174218658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).