[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate

C18H30N7O9P — CID 137002257

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate (PubChem CID 137002257) has the molecular formula C18H30N7O9P and a molecular weight of 519.45 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
• PubChem CID: 137002257
• Molecular Formula: C18H30N7O9P
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.18
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
• SMILES: CCON[C@@H](C)C(=O)OP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OC(=O)[C@H](C)NOCC
• InChI: InChI=1S/C18H30N7O9P/c1-5-31-23-11(3)16(27)33-35(29,34-17(28)12(4)24-32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26/h9,11-12,23-24H,5-8,10H2,1-4H3,(H3,19,21,22,26)/t11-,12-/m0/s1
• InChIKey: HJBNXZMEABVHPZ-RYUDHWBXSA-N
• XLogP: -0.19
• TPSA: 211.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate?

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate (CID 137002257) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate.

What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate?

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate is CCON[C@@H](C)C(=O)OP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OC(=O)[C@H](C)NOCC.

What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate?

The InChIKey is HJBNXZMEABVHPZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H30N7O9P/c1-5-31-23-11(3)16(27)33-35(29,34-17(28)12(4)24-32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26/h9,11-12,23-24H,5-8,10H2,1-4H3,(H3,19,21,22,26)/t11-,12-/m0/s1.

What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate?

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate has a molecular weight of 519.45 g/mol, XLogP of -0.19, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate is sourced from PubChem (CID 137002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).