[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea

C76H118N14O4 — CID 157112348

IUPAC[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)N(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/2C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(47)44(28-32-25-22-21-23-26-32)35-34-36(45(30-40-34)31(3)4)43-37(42-35)41-33(6-2)29-46;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(46)47-29-33(6-2)42-37-43-35(40-28-32-25-22-21-23-26-32)34-36(44-37)45(30-41-34)31(3)4/h10-11,13-14,21-23,25-26,30-31,33,46H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,47)(H,41,42,43);10-11,13-14,21-23,25-26,30-31,33H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,46)(H2,40,42,43,44)/b2*11-10-,14-13-/t2*33-/m11/s1
InChIKeyAGZQIFDGJBIPQM-DTIASGASSA-N
MW1291.87 g/mol
LogP18.87
Rot. Bonds47

About [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea

[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea (PubChem CID 157112348) has the molecular formula C76H118N14O4 and a molecular weight of 1291.87 g/mol. Its IUPAC name is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea.

Molecular Properties

Compound Name[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea
PubChem CID157112348
Molecular FormulaC76H118N14O4
Molecular Weight1291.87 g/mol
Exact Mass1290.95
IUPAC Name[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)N(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/2C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(47)44(28-32-25-22-21-23-26-32)35-34-36(45(30-40-34)31(3)4)43-37(42-35)41-33(6-2)29-46;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(46)47-29-33(6-2)42-37-43-35(40-28-32-25-22-21-23-26-32)34-36(44-37)45(30-41-34)31(3)4/h10-11,13-14,21-23,25-26,30-31,33,46H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,47)(H,41,42,43);10-11,13-14,21-23,25-26,30-31,33H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,46)(H2,40,42,43,44)/b2*11-10-,14-13-/t2*33-/m11/s1
InChIKeyAGZQIFDGJBIPQM-DTIASGASSA-N
XLogP18.87
TPSA214.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001291.87
LogP ≤ 518.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea?
The IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea (CID 157112348) is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea.
What is the SMILES notation for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea?
The canonical SMILES for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea is CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)N(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea?
The InChIKey is AGZQIFDGJBIPQM-DTIASGASSA-N. The full InChI is InChI=1S/2C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(47)44(28-32-25-22-21-23-26-32)35-34-36(45(30-40-34)31(3)4)43-37(42-35)41-33(6-2)29-46;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(46)47-29-33(6-2)42-37-43-35(40-28-32-25-22-21-23-26-32)34-36(44-37)45(30-41-34)31(3)4/h10-11,13-14,21-23,25-26,30-31,33,46H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,47)(H,41,42,43);10-11,13-14,21-23,25-26,30-31,33H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,46)(H2,40,42,43,44)/b2*11-10-,14-13-/t2*33-/m11/s1.
What are the key properties of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea?
[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea has a molecular weight of 1291.87 g/mol, XLogP of 18.87, 47 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea is sourced from PubChem (CID 157112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).