[(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate

C31H45ClN6O9 — CID 132607110

About [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate

[(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate (PubChem CID 132607110) has the molecular formula C31H45ClN6O9 and a molecular weight of 681.19 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate
• PubChem CID: 132607110
• Molecular Formula: C31H45ClN6O9
• Molecular Weight: 681.19 g/mol
• Exact Mass: 680.29
• IUPAC Name: [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate
• SMILES: CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(Cl)nc(NC(C)=O)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H45ClN6O9/c1-6-7-8-9-10-11-12-13-14-15-16-33-29(43)25-23(44-19(3)40)24(45-20(4)41)26(46-21(5)42)30(47-25)38-17-34-22-27(32)36-31(35-18(2)39)37-28(22)38/h17,23-26,30H,6-16H2,1-5H3,(H,33,43)(H,35,36,37,39)/t23-,24-,25-,26+,30+/m0/s1
• InChIKey: XZVWFZKJWBXWHC-RABSFCNQSA-N
• XLogP: 4.17
• TPSA: 189.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.19
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate (CID 132607110) is [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate is CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(Cl)nc(NC(C)=O)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate?

The InChIKey is XZVWFZKJWBXWHC-RABSFCNQSA-N. The full InChI is InChI=1S/C31H45ClN6O9/c1-6-7-8-9-10-11-12-13-14-15-16-33-29(43)25-23(44-19(3)40)24(45-20(4)41)26(46-21(5)42)30(47-25)38-17-34-22-27(32)36-31(35-18(2)39)37-28(22)38/h17,23-26,30H,6-16H2,1-5H3,(H,33,43)(H,35,36,37,39)/t23-,24-,25-,26+,30+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate?

[(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate has a molecular weight of 681.19 g/mol, XLogP of 4.17, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-2-(2-acetamido-6-chloropurin-9-yl)-3,5-diacetyloxy-6-(dodecylcarbamoyl)oxan-4-yl] acetate is sourced from PubChem (CID 132607110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).