[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C21H26N5O9P — CID 118469412

About [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469412) has the molecular formula C21H26N5O9P and a molecular weight of 523.44 g/mol. Its IUPAC name is [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469412
• Molecular Formula: C21H26N5O9P
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.15
• IUPAC Name: [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cc4ccccc4)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C21H26N5O9P/c1-2-33-20(29)21(36(30,31)32)34-9-12-15(27)16(28)19(35-12)26-10-23-14-17(22)24-13(25-18(14)26)8-11-6-4-3-5-7-11/h3-7,10,12,15-16,19,21,27-28H,2,8-9H2,1H3,(H2,22,24,25)(H2,30,31,32)/t12-,15-,16-,19-,21+/m1/s1
• InChIKey: DVRWGMXKWGOBLR-IMIWPISTSA-N
• XLogP: -0.30
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469412) is [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cc4ccccc4)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is DVRWGMXKWGOBLR-IMIWPISTSA-N. The full InChI is InChI=1S/C21H26N5O9P/c1-2-33-20(29)21(36(30,31)32)34-9-12-15(27)16(28)19(35-12)26-10-23-14-17(22)24-13(25-18(14)26)8-11-6-4-3-5-7-11/h3-7,10,12,15-16,19,21,27-28H,2,8-9H2,1H3,(H2,22,24,25)(H2,30,31,32)/t12-,15-,16-,19-,21+/m1/s1.

What are the key properties of [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 523.44 g/mol, XLogP of -0.30, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-benzylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).