[(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate

C31H45N7O8 — CID 136811073

About [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate

[(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate (PubChem CID 136811073) has the molecular formula C31H45N7O8 and a molecular weight of 643.74 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
• PubChem CID: 136811073
• Molecular Formula: C31H45N7O8
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.33
• IUPAC Name: [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
• SMILES: O=C(NC1CCCCC1)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1
• InChI: InChI=1S/C31H45N7O8/c39-27-23-26(32-17-33-27)38(18-34-23)28-25(46-31(42)37-21-14-8-3-9-15-21)24(45-30(41)36-20-12-6-2-7-13-20)22(44-28)16-43-29(40)35-19-10-4-1-5-11-19/h17-22,24-25,28H,1-16H2,(H,35,40)(H,36,41)(H,37,42)(H,32,33,39)/t22-,24+,25+,28-/m0/s1
• InChIKey: XLQBBKKIFIIJJI-KKMWARJNSA-N
• XLogP: 3.93
• TPSA: 187.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?

The IUPAC name of [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate (CID 136811073) is [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate.

What is the SMILES notation for [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?

The canonical SMILES for [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate is O=C(NC1CCCCC1)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1.

What is the InChIKey of [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?

The InChIKey is XLQBBKKIFIIJJI-KKMWARJNSA-N. The full InChI is InChI=1S/C31H45N7O8/c39-27-23-26(32-17-33-27)38(18-34-23)28-25(46-31(42)37-21-14-8-3-9-15-21)24(45-30(41)36-20-12-6-2-7-13-20)22(44-28)16-43-29(40)35-19-10-4-1-5-11-19/h17-22,24-25,28H,1-16H2,(H,35,40)(H,36,41)(H,37,42)(H,32,33,39)/t22-,24+,25+,28-/m0/s1.

What are the key properties of [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?

[(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate has a molecular weight of 643.74 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 136811073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).