pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C27H48N7O6P — CID 137360804

About pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 137360804) has the molecular formula C27H48N7O6P and a molecular weight of 597.70 g/mol. Its IUPAC name is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 137360804
• Molecular Formula: C27H48N7O6P
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.34
• IUPAC Name: pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCOC(=O)[C@@H](C)N(C)P(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCC
• InChI: InChI=1S/C27H48N7O6P/c1-8-10-12-14-38-25(35)21(4)33(7)41(37,32-27(5,6)26(36)39-15-13-11-9-2)19-40-20(3)16-34-18-31-22-23(28)29-17-30-24(22)34/h17-18,20-21H,8-16,19H2,1-7H3,(H,32,37)(H2,28,29,30)/t20-,21-,41?/m1/s1
• InChIKey: FLCSMXNDZSGVAX-XMIJLCFSSA-N
• XLogP: 4.12
• TPSA: 163.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 137360804) is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is CCCCCOC(=O)[C@@H](C)N(C)P(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCC.

What is the InChIKey of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is FLCSMXNDZSGVAX-XMIJLCFSSA-N. The full InChI is InChI=1S/C27H48N7O6P/c1-8-10-12-14-38-25(35)21(4)33(7)41(37,32-27(5,6)26(36)39-15-13-11-9-2)19-40-20(3)16-34-18-31-22-23(28)29-17-30-24(22)34/h17-18,20-21H,8-16,19H2,1-7H3,(H,32,37)(H2,28,29,30)/t20-,21-,41?/m1/s1.

What are the key properties of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 597.70 g/mol, XLogP of 4.12, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 137360804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).