(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid

C158H280N12O18 — CID 160573812

IUPAC(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](CC)O2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C79H138N6O9.C68H127NO7.C11H15N5O2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-90-70-62-67(79(89)84(5)57-61-92-74(88)56-55-72(87)83-77-75-78(81-65-80-77)85(66-82-75)73-64-68(86)69(9-4)94-73)63-71(91-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-2)76(70)93-60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-3;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-64-60-63(62-69(4)55-59-75-67(72)54-53-66(70)71)61-65(74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)68(64)76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-2-7-6(17)3-8(18-7)16-5-15-9-10(12)13-4-14-11(9)16/h62-63,65-66,68-69,73,86H,6-61,64H2,1-5H3,(H,80,81,83,87);60-61H,5-59,62H2,1-4H3,(H,70,71);4-8,17H,2-3H2,1H3,(H2,12,13,14)/t68?,69-,73-;;6?,7-,8-/m1.1/s1
InChIKeyRAWQTGXFYSHTKM-MJOSAYFRSA-N
MW2636.04 g/mol
LogP43.75
Rot. Bonds128

About (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid

(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid (PubChem CID 160573812) has the molecular formula C158H280N12O18 and a molecular weight of 2636.04 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid
PubChem CID160573812
Molecular FormulaC158H280N12O18
Molecular Weight2636.04 g/mol
Exact Mass2634.14
IUPAC Name(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](CC)O2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C79H138N6O9.C68H127NO7.C11H15N5O2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-90-70-62-67(79(89)84(5)57-61-92-74(88)56-55-72(87)83-77-75-78(81-65-80-77)85(66-82-75)73-64-68(86)69(9-4)94-73)63-71(91-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-2)76(70)93-60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-3;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-64-60-63(62-69(4)55-59-75-67(72)54-53-66(70)71)61-65(74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)68(64)76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-2-7-6(17)3-8(18-7)16-5-15-9-10(12)13-4-14-11(9)16/h62-63,65-66,68-69,73,86H,6-61,64H2,1-5H3,(H,80,81,83,87);60-61H,5-59,62H2,1-4H3,(H,70,71);4-8,17H,2-3H2,1H3,(H2,12,13,14)/t68?,69-,73-;;6?,7-,8-/m1.1/s1
InChIKeyRAWQTGXFYSHTKM-MJOSAYFRSA-N
XLogP43.75
TPSA370.07 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds128
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002636.04
LogP ≤ 543.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

2'-Deoxy-2'-((3,5-dimethoxybenzoyl)amino)-N-((1R)-1,2,3,4-tetrahydro-1-naphthalenyl)adenosine
CID 5289484
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 11005362
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide
CID 46861671
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[[4-[[(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]methylamino]purin-9-yl]oxolane-2-carboxamide
CID 46887672
(E)-N-[(2R)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 76309998
(E)-N-[(2S)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 76324606
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide
CID 51361716
[3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate
CID 11028555
[4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate
CID 11039272
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 11814031
N-[2-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethoxy]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44226145
N-[2-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethoxy]ethyl]-4-phenoxybenzamide
CID 44226761

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid (CID 160573812) is (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](CC)O2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(CN(C)CCOC(=O)CCC(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O.
What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
The InChIKey is RAWQTGXFYSHTKM-MJOSAYFRSA-N. The full InChI is InChI=1S/C79H138N6O9.C68H127NO7.C11H15N5O2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-90-70-62-67(79(89)84(5)57-61-92-74(88)56-55-72(87)83-77-75-78(81-65-80-77)85(66-82-75)73-64-68(86)69(9-4)94-73)63-71(91-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-2)76(70)93-60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-3;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-64-60-63(62-69(4)55-59-75-67(72)54-53-66(70)71)61-65(74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)68(64)76-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-2-7-6(17)3-8(18-7)16-5-15-9-10(12)13-4-14-11(9)16/h62-63,65-66,68-69,73,86H,6-61,64H2,1-5H3,(H,80,81,83,87);60-61H,5-59,62H2,1-4H3,(H,70,71);4-8,17H,2-3H2,1H3,(H2,12,13,14)/t68?,69-,73-;;6?,7-,8-/m1.1/s1.
What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid?
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid has a molecular weight of 2636.04 g/mol, XLogP of 43.75, 128 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-ol;2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl 4-[[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate;4-[2-[methyl-[(3,4,5-trioctadecoxyphenyl)methyl]amino]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 160573812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).