pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

C26H38N7O5P — CID 134816763

IUPACpentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38N7O5P/c1-6-7-8-13-37-25(35)26(4,5)32-39(36,31-24(34)20-11-9-18(2)10-12-20)17-38-19(3)14-33-16-30-21-22(27)28-15-29-23(21)33/h9-12,15-16,19H,6-8,13-14,17H2,1-5H3,(H2,27,28,29)(H2,31,32,34,36)/t19-,39?/m1/s1
InChIKeyVEJRQZCAQFDXQB-PCINMDLYSA-N
MW559.61 g/mol
LogP3.80
Rot. Bonds14

About pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 134816763) has the molecular formula C26H38N7O5P and a molecular weight of 559.61 g/mol. Its IUPAC name is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
PubChem CID134816763
Molecular FormulaC26H38N7O5P
Molecular Weight559.61 g/mol
Exact Mass559.27
IUPAC Namepentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38N7O5P/c1-6-7-8-13-37-25(35)26(4,5)32-39(36,31-24(34)20-11-9-18(2)10-12-20)17-38-19(3)14-33-16-30-21-22(27)28-15-29-23(21)33/h9-12,15-16,19H,6-8,13-14,17H2,1-5H3,(H2,27,28,29)(H2,31,32,34,36)/t19-,39?/m1/s1
InChIKeyVEJRQZCAQFDXQB-PCINMDLYSA-N
XLogP3.80
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (CID 134816763) is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(C)cc1.
What is the InChIKey of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is VEJRQZCAQFDXQB-PCINMDLYSA-N. The full InChI is InChI=1S/C26H38N7O5P/c1-6-7-8-13-37-25(35)26(4,5)32-39(36,31-24(34)20-11-9-18(2)10-12-20)17-38-19(3)14-33-16-30-21-22(27)28-15-29-23(21)33/h9-12,15-16,19H,6-8,13-14,17H2,1-5H3,(H2,27,28,29)(H2,31,32,34,36)/t19-,39?/m1/s1.
What are the key properties of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 559.61 g/mol, XLogP of 3.80, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 134816763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).