N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C37H51ClN7O4P — CID 123484121

IUPACN-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1
InChIInChI=1S/C37H51ClN7O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(46)40-25-26-44-50(47,49-33-23-21-32(38)22-24-33)30-48-31(2)27-45-29-43-35-36(39)41-28-42-37(35)45/h4-5,7-8,10-11,13-14,16-17,21-24,28-29,31H,3,6,9,12,15,18-20,25-27,30H2,1-2H3,(H,40,46)(H,44,47)(H2,39,41,42)/t31-,50?/m1/s1
InChIKeyKBDHVONUBNXXKZ-LVBDECQUSA-N
MW724.29 g/mol
LogP8.32
Rot. Bonds24

About N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123484121) has the molecular formula C37H51ClN7O4P and a molecular weight of 724.29 g/mol. Its IUPAC name is N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID123484121
Molecular FormulaC37H51ClN7O4P
Molecular Weight724.29 g/mol
Exact Mass723.34
IUPAC NameN-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1
InChIInChI=1S/C37H51ClN7O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(46)40-25-26-44-50(47,49-33-23-21-32(38)22-24-33)30-48-31(2)27-45-29-43-35-36(39)41-28-42-37(35)45/h4-5,7-8,10-11,13-14,16-17,21-24,28-29,31H,3,6,9,12,15,18-20,25-27,30H2,1-2H3,(H,40,46)(H,44,47)(H2,39,41,42)/t31-,50?/m1/s1
InChIKeyKBDHVONUBNXXKZ-LVBDECQUSA-N
XLogP8.32
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.29
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 123484121) is N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is KBDHVONUBNXXKZ-LVBDECQUSA-N. The full InChI is InChI=1S/C37H51ClN7O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(46)40-25-26-44-50(47,49-33-23-21-32(38)22-24-33)30-48-31(2)27-45-29-43-35-36(39)41-28-42-37(35)45/h4-5,7-8,10-11,13-14,16-17,21-24,28-29,31H,3,6,9,12,15,18-20,25-27,30H2,1-2H3,(H,40,46)(H,44,47)(H2,39,41,42)/t31-,50?/m1/s1.
What are the key properties of N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 724.29 g/mol, XLogP of 8.32, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123484121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).