N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide

C106H151N27O17 — CID 157378910

IUPACN-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide
SMILESCC(C)CN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H41N7O4.C27H39N7O4.C26H37N7O4.C25H34N6O5/c1-17(2)13-34(11-10-30-21(36)12-18-6-8-19(9-7-18)28(3,4)5)14-20-23(37)24(38)27(39-20)35-16-33-22-25(29)31-15-32-26(22)35;1-16(2)33(11-10-29-20(35)12-17-6-8-18(9-7-17)27(3,4)5)13-19-22(36)23(37)26(38-19)34-15-32-21-24(28)30-14-31-25(21)34;1-5-32(11-10-28-19(34)12-16-6-8-17(9-7-16)26(2,3)4)13-18-21(35)22(36)25(37-18)33-15-31-20-23(27)29-14-30-24(20)33;1-25(2,3)16-7-5-15(6-8-16)11-18(32)35-10-9-30(4)12-17-20(33)21(34)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h6-9,15-17,20,23-24,27,37-38H,10-14H2,1-5H3,(H,30,36)(H2,29,31,32);6-9,14-16,19,22-23,26,36-37H,10-13H2,1-5H3,(H,29,35)(H2,28,30,31);6-9,14-15,18,21-22,25,35-36H,5,10-13H2,1-4H3,(H,28,34)(H2,27,29,30);5-8,13-14,17,20-21,24,33-34H,9-12H2,1-4H3,(H2,26,27,28)/t20-,23-,24-,27-;19-,22-,23-,26-;18-,21-,22-,25-;17-,20-,21-,24-/m1111/s1
InChIKeyBKQJXWFLRJPMNX-GJIVHYPLSA-N
MW2075.55 g/mol
LogP5.09
Rot. Bonds36

About N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide

N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide (PubChem CID 157378910) has the molecular formula C106H151N27O17 and a molecular weight of 2075.55 g/mol. Its IUPAC name is N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide
PubChem CID157378910
Molecular FormulaC106H151N27O17
Molecular Weight2075.55 g/mol
Exact Mass2074.18
IUPAC NameN-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide
SMILESCC(C)CN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H41N7O4.C27H39N7O4.C26H37N7O4.C25H34N6O5/c1-17(2)13-34(11-10-30-21(36)12-18-6-8-19(9-7-18)28(3,4)5)14-20-23(37)24(38)27(39-20)35-16-33-22-25(29)31-15-32-26(22)35;1-16(2)33(11-10-29-20(35)12-17-6-8-18(9-7-17)27(3,4)5)13-19-22(36)23(37)26(38-19)34-15-32-21-24(28)30-14-31-25(21)34;1-5-32(11-10-28-19(34)12-16-6-8-17(9-7-16)26(2,3)4)13-18-21(35)22(36)25(37-18)33-15-31-20-23(27)29-14-30-24(20)33;1-25(2,3)16-7-5-15(6-8-16)11-18(32)35-10-9-30(4)12-17-20(33)21(34)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h6-9,15-17,20,23-24,27,37-38H,10-14H2,1-5H3,(H,30,36)(H2,29,31,32);6-9,14-16,19,22-23,26,36-37H,10-13H2,1-5H3,(H,29,35)(H2,28,30,31);6-9,14-15,18,21-22,25,35-36H,5,10-13H2,1-4H3,(H,28,34)(H2,27,29,30);5-8,13-14,17,20-21,24,33-34H,9-12H2,1-4H3,(H2,26,27,28)/t20-,23-,24-,27-;19-,22-,23-,26-;18-,21-,22-,25-;17-,20-,21-,24-/m1111/s1
InChIKeyBKQJXWFLRJPMNX-GJIVHYPLSA-N
XLogP5.09
TPSA603.80 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002075.55
LogP ≤ 55.09
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Analyze N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide with MolForge

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Related Compounds

(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57393722
(2S)-2-amino-N-[[4-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57400687
(2S)-2-amino-N-[[2-[2-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57402463
methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 56666048
tert-butyl 5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25027155
4-{[(R)-3-(3-{(R)-1-[9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(2,2-diphenyl-ethylamino)-9H-purin-2-yl]-pyrrolidine-3-yl}-ureido)-pyrrolidine-1-carbonyl]-amino}-piperidine-1-carboxylic acid benzyl ester trifluoroacetate
CID 25027619
4-[(R)-3-(3-{(R)-1-[6-(2,2-Diphenyl-ethylamino)-9-((2R,3R,4S,5S)-5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-yl]-pyrrolidin-3-yl}-ureido)-pyrrolidine-1-carbonyl]-benzoic acid trifluoroacetate
CID 25029656
benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
CID 87636852
4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid
CID 87637302
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[6-(4-tert-butylphenyl)-5-oxohexyl]-methyl-(oxetan-3-yl)azanium;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
CID 161786864
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 16741153
tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate
CID 139184635

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide?
The IUPAC name of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide (CID 157378910) is N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide.
What is the SMILES notation for N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide?
The canonical SMILES for N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide is CC(C)CN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide?
The InChIKey is BKQJXWFLRJPMNX-GJIVHYPLSA-N. The full InChI is InChI=1S/C28H41N7O4.C27H39N7O4.C26H37N7O4.C25H34N6O5/c1-17(2)13-34(11-10-30-21(36)12-18-6-8-19(9-7-18)28(3,4)5)14-20-23(37)24(38)27(39-20)35-16-33-22-25(29)31-15-32-26(22)35;1-16(2)33(11-10-29-20(35)12-17-6-8-18(9-7-17)27(3,4)5)13-19-22(36)23(37)26(38-19)34-15-32-21-24(28)30-14-31-25(21)34;1-5-32(11-10-28-19(34)12-16-6-8-17(9-7-16)26(2,3)4)13-18-21(35)22(36)25(37-18)33-15-31-20-23(27)29-14-30-24(20)33;1-25(2,3)16-7-5-15(6-8-16)11-18(32)35-10-9-30(4)12-17-20(33)21(34)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h6-9,15-17,20,23-24,27,37-38H,10-14H2,1-5H3,(H,30,36)(H2,29,31,32);6-9,14-16,19,22-23,26,36-37H,10-13H2,1-5H3,(H,29,35)(H2,28,30,31);6-9,14-15,18,21-22,25,35-36H,5,10-13H2,1-4H3,(H,28,34)(H2,27,29,30);5-8,13-14,17,20-21,24,33-34H,9-12H2,1-4H3,(H2,26,27,28)/t20-,23-,24-,27-;19-,22-,23-,26-;18-,21-,22-,25-;17-,20-,21-,24-/m1111/s1.
What are the key properties of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide?
N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide has a molecular weight of 2075.55 g/mol, XLogP of 5.09, 36 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 157378910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).