ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

C23H32N7O7P — CID 137033651

About ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 137033651) has the molecular formula C23H32N7O7P and a molecular weight of 549.53 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 137033651
• Molecular Formula: C23H32N7O7P
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.21
• IUPAC Name: ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H32N7O7P/c1-4-36-21(32)15(2)28-38(34,29-16(3)22(33)37-12-17-8-6-5-7-9-17)14-35-11-10-30-13-25-18-19(30)26-23(24)27-20(18)31/h5-9,13,15-16H,4,10-12,14H2,1-3H3,(H2,28,29,34)(H3,24,26,27,31)/t15-,16-,38?/m1/s1
• InChIKey: HVAXCKKBCRXMOV-BLLRFYCTSA-N
• XLogP: 1.13
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 137033651) is ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is HVAXCKKBCRXMOV-BLLRFYCTSA-N. The full InChI is InChI=1S/C23H32N7O7P/c1-4-36-21(32)15(2)28-38(34,29-16(3)22(33)37-12-17-8-6-5-7-9-17)14-35-11-10-30-13-25-18-19(30)26-23(24)27-20(18)31/h5-9,13,15-16H,4,10-12,14H2,1-3H3,(H2,28,29,34)(H3,24,26,27,31)/t15-,16-,38?/m1/s1.

What are the key properties of ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 549.53 g/mol, XLogP of 1.13, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 137033651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).