(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

C31H31N5O5 — CID 124929697

About (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (PubChem CID 124929697) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
• PubChem CID: 124929697
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)/t25-,26+,27+/m1/s1
• InChIKey: HOVSZVKDFBLXOB-PVHODMMVSA-N
• XLogP: 4.08
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

The IUPAC name of (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (CID 124929697) is (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

What is the SMILES notation for (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

The canonical SMILES for (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

The InChIKey is HOVSZVKDFBLXOB-PVHODMMVSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)/t25-,26+,27+/m1/s1.

What are the key properties of (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol has a molecular weight of 553.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 124929697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).