(2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid

C31H37N6O9P — CID 154995639

About (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid

(2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 154995639) has the molecular formula C31H37N6O9P and a molecular weight of 668.64 g/mol. Its IUPAC name is (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid
• PubChem CID: 154995639
• Molecular Formula: C31H37N6O9P
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.24
• IUPAC Name: (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid
• SMILES: CCOC(=O)CCc1ccccc1OP(=O)(N[C@@](C)(Cc1ccccc1)C(=O)O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
• InChI: InChI=1S/C31H37N6O9P/c1-3-43-25(39)14-13-21-11-7-8-12-24(21)46-47(42,36-31(2,30(40)41)16-20-9-5-4-6-10-20)44-17-22-15-23(38)29(45-22)37-19-35-26-27(32)33-18-34-28(26)37/h4-12,18-19,22-23,29,38H,3,13-17H2,1-2H3,(H,36,42)(H,40,41)(H2,32,33,34)/t22-,23+,29+,31-,47?/m0/s1
• InChIKey: ZZJAGYDRRHBLNW-ULUQXSFFSA-N
• XLogP: 3.43
• TPSA: 210.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid (CID 154995639) is (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid is CCOC(=O)CCc1ccccc1OP(=O)(N[C@@](C)(Cc1ccccc1)C(=O)O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1.

What is the InChIKey of (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid?

The InChIKey is ZZJAGYDRRHBLNW-ULUQXSFFSA-N. The full InChI is InChI=1S/C31H37N6O9P/c1-3-43-25(39)14-13-21-11-7-8-12-24(21)46-47(42,36-31(2,30(40)41)16-20-9-5-4-6-10-20)44-17-22-15-23(38)29(45-22)37-19-35-26-27(32)33-18-34-28(26)37/h4-12,18-19,22-23,29,38H,3,13-17H2,1-2H3,(H,36,42)(H,40,41)(H2,32,33,34)/t22-,23+,29+,31-,47?/m0/s1.

What are the key properties of (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid?

(2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 668.64 g/mol, XLogP of 3.43, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 154995639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).