[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine

C75H89ClN18O10 — CID 157162290

IUPAC[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3ccccc3)nc(N)nc21.NCCc1ccccc1
InChIInChI=1S/C28H32N6O3.C20H22ClN5O3.C19H24N6O4.C8H11N/c1-4-21-18(2)28(3,37-25(35)20-13-9-6-10-14-20)26(36-21)34-17-31-22-23(32-27(29)33-24(22)34)30-16-15-19-11-7-5-8-12-19;1-4-13-11(2)20(3,29-17(27)12-8-6-5-7-9-12)18(28-13)26-10-23-14-15(21)24-19(22)25-16(14)26;1-19(28)14(27)12(9-26)29-17(19)25-10-22-13-15(23-18(20)24-16(13)25)21-8-7-11-5-3-2-4-6-11;9-7-6-8-4-2-1-3-5-8/h5-14,17-18,21,26H,4,15-16H2,1-3H3,(H3,29,30,32,33);5-11,13,18H,4H2,1-3H3,(H2,22,24,25);2-6,10,12,14,17,26-28H,7-9H2,1H3,(H3,20,21,23,24);1-5H,6-7,9H2/t18-,21-,26-,28-;11-,13-,18-,20-;12-,14-,17-,19-;/m111./s1
InChIKeyAMNAUFYZMRNUSH-HQGCZCNLSA-N
MW1438.11 g/mol
LogP9.50
Rot. Bonds20

About [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine

[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine (PubChem CID 157162290) has the molecular formula C75H89ClN18O10 and a molecular weight of 1438.11 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine
PubChem CID157162290
Molecular FormulaC75H89ClN18O10
Molecular Weight1438.11 g/mol
Exact Mass1436.67
IUPAC Name[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3ccccc3)nc(N)nc21.NCCc1ccccc1
InChIInChI=1S/C28H32N6O3.C20H22ClN5O3.C19H24N6O4.C8H11N/c1-4-21-18(2)28(3,37-25(35)20-13-9-6-10-14-20)26(36-21)34-17-31-22-23(32-27(29)33-24(22)34)30-16-15-19-11-7-5-8-12-19;1-4-13-11(2)20(3,29-17(27)12-8-6-5-7-9-12)18(28-13)26-10-23-14-15(21)24-19(22)25-16(14)26;1-19(28)14(27)12(9-26)29-17(19)25-10-22-13-15(23-18(20)24-16(13)25)21-8-7-11-5-3-2-4-6-11;9-7-6-8-4-2-1-3-5-8/h5-14,17-18,21,26H,4,15-16H2,1-3H3,(H3,29,30,32,33);5-11,13,18H,4H2,1-3H3,(H2,22,24,25);2-6,10,12,14,17,26-28H,7-9H2,1H3,(H3,20,21,23,24);1-5H,6-7,9H2/t18-,21-,26-,28-;11-,13-,18-,20-;12-,14-,17-,19-;/m111./s1
InChIKeyAMNAUFYZMRNUSH-HQGCZCNLSA-N
XLogP9.50
TPSA399.92 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.11
LogP ≤ 59.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine with MolForge

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Related Compounds

N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 56661911
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
CID 57398067
[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-4-hydroxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 401669
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
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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorophenyl)methylamino]oxymethyl]-4-hydroxyoxolan-3-yl] 4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyamino]methyl]benzoate
CID 88076494
[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 118685468
CID 157088047
CID 157088047
(2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 157353582
[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate
CID 157404448
[(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 158105706
[(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate
CID 160795937

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine?
The IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine (CID 157162290) is [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine is CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3ccccc3)nc(N)nc21.NCCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine?
The InChIKey is AMNAUFYZMRNUSH-HQGCZCNLSA-N. The full InChI is InChI=1S/C28H32N6O3.C20H22ClN5O3.C19H24N6O4.C8H11N/c1-4-21-18(2)28(3,37-25(35)20-13-9-6-10-14-20)26(36-21)34-17-31-22-23(32-27(29)33-24(22)34)30-16-15-19-11-7-5-8-12-19;1-4-13-11(2)20(3,29-17(27)12-8-6-5-7-9-12)18(28-13)26-10-23-14-15(21)24-19(22)25-16(14)26;1-19(28)14(27)12(9-26)29-17(19)25-10-22-13-15(23-18(20)24-16(13)25)21-8-7-11-5-3-2-4-6-11;9-7-6-8-4-2-1-3-5-8/h5-14,17-18,21,26H,4,15-16H2,1-3H3,(H3,29,30,32,33);5-11,13,18H,4H2,1-3H3,(H2,22,24,25);2-6,10,12,14,17,26-28H,7-9H2,1H3,(H3,20,21,23,24);1-5H,6-7,9H2/t18-,21-,26-,28-;11-,13-,18-,20-;12-,14-,17-,19-;/m111./s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine?
[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine has a molecular weight of 1438.11 g/mol, XLogP of 9.50, 20 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine is sourced from PubChem (CID 157162290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).