9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate

C66H108N15O12P3 — CID 159310136

IUPAC9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)O.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(C)(C)=O.CP(C)(=O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C29H48N5O4P.C27H44N5O6P.C10H16N5O2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-38-29(35)33-27-26-28(31-23-30-27)34(24-32-26)20-22-37-25-39(2,3)36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-27(33)31-25-24-26(29-21-28-25)32(22-30-24)18-20-37-23-39(34,35)36;1-18(2,16)7-17-4-3-15-6-14-8-9(11)12-5-13-10(8)15/h8-9,11-12,23-24H,4-7,10,13-22,25H2,1-3H3,(H,30,31,33,35);6-7,9-10,21-22H,2-5,8,11-20,23H2,1H3,(H2,34,35,36)(H,28,29,31,33);5-6H,3-4,7H2,1-2H3,(H2,11,12,13)/b9-8-,12-11-;7-6-,10-9-;
InChIKeyLCKVHIVSTRWLCO-FLYWJQFLSA-N
MW1396.60 g/mol
LogP15.13
Rot. Bonds47

About 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate

9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate (PubChem CID 159310136) has the molecular formula C66H108N15O12P3 and a molecular weight of 1396.60 g/mol. Its IUPAC name is 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate.

Molecular Properties

Compound Name9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
PubChem CID159310136
Molecular FormulaC66H108N15O12P3
Molecular Weight1396.60 g/mol
Exact Mass1395.75
IUPAC Name9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)O.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(C)(C)=O.CP(C)(=O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C29H48N5O4P.C27H44N5O6P.C10H16N5O2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-38-29(35)33-27-26-28(31-23-30-27)34(24-32-26)20-22-37-25-39(2,3)36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-27(33)31-25-24-26(29-21-28-25)32(22-30-24)18-20-37-23-39(34,35)36;1-18(2,16)7-17-4-3-15-6-14-8-9(11)12-5-13-10(8)15/h8-9,11-12,23-24H,4-7,10,13-22,25H2,1-3H3,(H,30,31,33,35);6-7,9-10,21-22H,2-5,8,11-20,23H2,1H3,(H2,34,35,36)(H,28,29,31,33);5-6H,3-4,7H2,1-2H3,(H2,11,12,13)/b9-8-,12-11-;7-6-,10-9-;
InChIKeyLCKVHIVSTRWLCO-FLYWJQFLSA-N
XLogP15.13
TPSA352.84 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds47
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.60
LogP ≤ 515.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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'}

Analyze 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

2-[6-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]purin-9-yl]ethoxymethylphosphonic acid
CID 59058228
2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 72503046
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
9-nonylpurin-6-amine
CID 3816519
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
CID 135302954
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 25157574
hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
CID 162724659
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 44581912
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate?
The IUPAC name of 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate (CID 159310136) is 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate.
What is the SMILES notation for 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate?
The canonical SMILES for 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)O.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(C)(C)=O.CP(C)(=O)COCCn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate?
The InChIKey is LCKVHIVSTRWLCO-FLYWJQFLSA-N. The full InChI is InChI=1S/C29H48N5O4P.C27H44N5O6P.C10H16N5O2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-38-29(35)33-27-26-28(31-23-30-27)34(24-32-26)20-22-37-25-39(2,3)36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-27(33)31-25-24-26(29-21-28-25)32(22-30-24)18-20-37-23-39(34,35)36;1-18(2,16)7-17-4-3-15-6-14-8-9(11)12-5-13-10(8)15/h8-9,11-12,23-24H,4-7,10,13-22,25H2,1-3H3,(H,30,31,33,35);6-7,9-10,21-22H,2-5,8,11-20,23H2,1H3,(H2,34,35,36)(H,28,29,31,33);5-6H,3-4,7H2,1-2H3,(H2,11,12,13)/b9-8-,12-11-;7-6-,10-9-;.
What are the key properties of 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate?
9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate has a molecular weight of 1396.60 g/mol, XLogP of 15.13, 47 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate is sourced from PubChem (CID 159310136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).