[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;1-benzyl-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]urea

C77H119N13O4 — CID 160540185

IUPAC[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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\CCCCCCCCCC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)N(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C
InChIInChI=1S/C39H60N6O2.C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-35(46)47-30-34(6-2)42-39-43-37(40-29-33-26-23-22-24-27-33)36-38(44-39)45(31-41-36)32(3)4;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(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/h10-11,13-14,22-24,26-27,31-32,34H,5-9,12,15-21,25,28-30H2,1-4H3,(H2,40,42,43,44);10-11,13-14,21-23,25-26,30-31,33,46H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,47)(H,41,42,43)/b2*11-10-,14-13-/t34-;33-/m11/s1
InChIKeyQWRJIIBTJDVVQB-ACDOIQRZSA-N
MW1290.89 g/mol
LogP19.47
Rot. Bonds48

About [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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] (11Z,14Z)-icosa-11,14-dienoate;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 160540185) has the molecular formula C77H119N13O4 and a molecular weight of 1290.89 g/mol. Its IUPAC name is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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] (11Z,14Z)-icosa-11,14-dienoate;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 CID160540185
Molecular FormulaC77H119N13O4
Molecular Weight1290.89 g/mol
Exact Mass1289.95
IUPAC Name[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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\CCCCCCCCCC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)N(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C
InChIInChI=1S/C39H60N6O2.C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-35(46)47-30-34(6-2)42-39-43-37(40-29-33-26-23-22-24-27-33)36-38(44-39)45(31-41-36)32(3)4;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(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/h10-11,13-14,22-24,26-27,31-32,34H,5-9,12,15-21,25,28-30H2,1-4H3,(H2,40,42,43,44);10-11,13-14,21-23,25-26,30-31,33,46H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,47)(H,41,42,43)/b2*11-10-,14-13-/t34-;33-/m11/s1
InChIKeyQWRJIIBTJDVVQB-ACDOIQRZSA-N
XLogP19.47
TPSA202.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.89
LogP ≤ 519.47
H-Bond Donors ≤ 55
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] (11Z,14Z)-icosa-11,14-dienoate;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

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Related Compounds

[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate
CID 91032627
[(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate
CID 144762894
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate
CID 123339570
octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate
CID 90808305
(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
CID 166148629
2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol
CID 171765919
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
CID 71217461
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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] (11Z,14Z)-icosa-11,14-dienoate;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 160540185) is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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] (11Z,14Z)-icosa-11,14-dienoate;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] (11Z,14Z)-icosa-11,14-dienoate;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\CCCCCCCCCC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)N(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.
What is the InChIKey of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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 QWRJIIBTJDVVQB-ACDOIQRZSA-N. The full InChI is InChI=1S/C39H60N6O2.C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-35(46)47-30-34(6-2)42-39-43-37(40-29-33-26-23-22-24-27-33)36-38(44-39)45(31-41-36)32(3)4;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(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/h10-11,13-14,22-24,26-27,31-32,34H,5-9,12,15-21,25,28-30H2,1-4H3,(H2,40,42,43,44);10-11,13-14,21-23,25-26,30-31,33,46H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,47)(H,41,42,43)/b2*11-10-,14-13-/t34-;33-/m11/s1.
What are the key properties of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] (11Z,14Z)-icosa-11,14-dienoate;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] (11Z,14Z)-icosa-11,14-dienoate;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 1290.89 g/mol, XLogP of 19.47, 48 rotatable bonds, 5 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] (11Z,14Z)-icosa-11,14-dienoate;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 160540185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).