cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C27H44N7O6P — CID 137360708

About cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 137360708) has the molecular formula C27H44N7O6P and a molecular weight of 593.67 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 137360708
• Molecular Formula: C27H44N7O6P
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.31
• IUPAC Name: cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@H](C)C(=O)OC1CCCC1)NC(C)(C)C(=O)OC1CCCCC1
• InChI: InChI=1S/C27H44N7O6P/c1-18(14-34-16-31-22-23(28)29-15-30-24(22)34)38-17-41(37,32-19(2)25(35)39-20-12-8-9-13-20)33-27(3,4)26(36)40-21-10-6-5-7-11-21/h15-16,18-21H,5-14,17H2,1-4H3,(H2,28,29,30)(H2,32,33,37)/t18-,19-,41?/m1/s1
• InChIKey: FYZDKGXSTWCYBA-QANMZATMSA-N
• XLogP: 3.67
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 137360708) is cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@H](C)C(=O)OC1CCCC1)NC(C)(C)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is FYZDKGXSTWCYBA-QANMZATMSA-N. The full InChI is InChI=1S/C27H44N7O6P/c1-18(14-34-16-31-22-23(28)29-15-30-24(22)34)38-17-41(37,32-19(2)25(35)39-20-12-8-9-13-20)33-27(3,4)26(36)40-21-10-6-5-7-11-21/h15-16,18-21H,5-14,17H2,1-4H3,(H2,28,29,30)(H2,32,33,37)/t18-,19-,41?/m1/s1.

What are the key properties of cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 593.67 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 137360708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).