propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

C23H31ClN7O5P — CID 139431373

IUPACpropyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H31ClN7O5P/c1-5-10-35-22(33)23(3,4)30-37(34,29-21(32)16-8-6-7-9-17(16)24)14-36-15(2)11-31-13-28-18-19(25)26-12-27-20(18)31/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H2,25,26,27)(H2,29,30,32,34)
InChIKeyCQQMLMSHRQLBDG-UHFFFAOYSA-N
MW551.97 g/mol
LogP3.37
Rot. Bonds12

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 139431373) has the molecular formula C23H31ClN7O5P and a molecular weight of 551.97 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
PubChem CID139431373
Molecular FormulaC23H31ClN7O5P
Molecular Weight551.97 g/mol
Exact Mass551.18
IUPAC Namepropyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H31ClN7O5P/c1-5-10-35-22(33)23(3,4)30-37(34,29-21(32)16-8-6-7-9-17(16)24)14-36-15(2)11-31-13-28-18-19(25)26-12-27-20(18)31/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H2,25,26,27)(H2,29,30,32,34)
InChIKeyCQQMLMSHRQLBDG-UHFFFAOYSA-N
XLogP3.37
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (CID 139431373) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccccc1Cl.
What is the InChIKey of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is CQQMLMSHRQLBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN7O5P/c1-5-10-35-22(33)23(3,4)30-37(34,29-21(32)16-8-6-7-9-17(16)24)14-36-15(2)11-31-13-28-18-19(25)26-12-27-20(18)31/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H2,25,26,27)(H2,29,30,32,34).
What are the key properties of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 551.97 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 139431373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).