cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate

C27H37N6O8P — CID 56932866

About cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 56932866) has the molecular formula C27H37N6O8P and a molecular weight of 604.60 g/mol. Its IUPAC name is cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 56932866
• Molecular Formula: C27H37N6O8P
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.24
• IUPAC Name: cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: Cc1ccccc1OP(=O)(NC(C)C(=O)OC1CCCCC1)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H37N6O8P/c1-15-9-7-8-12-19(15)41-42(37,32-16(2)27(36)38-18-10-5-4-6-11-18)40-17(3)23-21(34)22(35)26(39-23)33-14-31-20-24(28)29-13-30-25(20)33/h7-9,12-14,16-18,21-23,26,34-35H,4-6,10-11H2,1-3H3,(H,32,37)(H2,28,29,30)/t16?,17?,21-,22+,23+,26+,42?/m0/s1
• InChIKey: UJNRDMKCIXSFGB-VVFNYHACSA-N
• XLogP: 2.78
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	2.78
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 cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate (CID 56932866) is cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate is Cc1ccccc1OP(=O)(NC(C)C(=O)OC1CCCCC1)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is UJNRDMKCIXSFGB-VVFNYHACSA-N. The full InChI is InChI=1S/C27H37N6O8P/c1-15-9-7-8-12-19(15)41-42(37,32-16(2)27(36)38-18-10-5-4-6-11-18)40-17(3)23-21(34)22(35)26(39-23)33-14-31-20-24(28)29-13-30-25(20)33/h7-9,12-14,16-18,21-23,26,34-35H,4-6,10-11H2,1-3H3,(H,32,37)(H2,28,29,30)/t16?,17?,21-,22+,23+,26+,42?/m0/s1.

What are the key properties of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate?

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 604.60 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 56932866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).