[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C40H44ClN11O9 — CID 123602348

IUPAC[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@](C)(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C26H24ClN5O5.C14H20N6O4/c1-3-17-19(36-22(33)15-10-6-4-7-11-15)26(2,37-23(34)16-12-8-5-9-13-16)24(35-17)32-14-29-18-20(27)30-25(28)31-21(18)32;1-14(23)9(22)7(4-21)24-12(14)20-5-16-8-10(17-6-2-3-6)18-13(15)19-11(8)20/h4-14,17,19,24H,3H2,1-2H3,(H2,28,30,31);5-7,9,12,21-23H,2-4H2,1H3,(H3,15,17,18,19)/t17-,19?,24-,26+;7-,9?,12-,14+/m11/s1
InChIKeyIDWORUQULRVXOW-FQBURKFRSA-N
MW858.31 g/mol
LogP3.19
Rot. Bonds10

About [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 123602348) has the molecular formula C40H44ClN11O9 and a molecular weight of 858.31 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID123602348
Molecular FormulaC40H44ClN11O9
Molecular Weight858.31 g/mol
Exact Mass857.30
IUPAC Name[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@](C)(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C26H24ClN5O5.C14H20N6O4/c1-3-17-19(36-22(33)15-10-6-4-7-11-15)26(2,37-23(34)16-12-8-5-9-13-16)24(35-17)32-14-29-18-20(27)30-25(28)31-21(18)32;1-14(23)9(22)7(4-21)24-12(14)20-5-16-8-10(17-6-2-3-6)18-13(15)19-11(8)20/h4-14,17,19,24H,3H2,1-2H3,(H2,28,30,31);5-7,9,12,21-23H,2-4H2,1H3,(H3,15,17,18,19)/t17-,19?,24-,26+;7-,9?,12-,14+/m11/s1
InChIKeyIDWORUQULRVXOW-FQBURKFRSA-N
XLogP3.19
TPSA283.02 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.31
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-benzoic acid tert-butyl ester
CID 15036668
[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
CID 45482104
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
[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166633643
Benzoic acid 5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester
CID 515618
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 13964211
[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 23661673
[(2R,3R,4R,5R)-5-[6-amino-2-(hydroxyamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 57392789
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
CID 57398067
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90668603
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate
CID 122192178
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate
CID 122192179

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 123602348) is [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@](C)(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21.
What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is IDWORUQULRVXOW-FQBURKFRSA-N. The full InChI is InChI=1S/C26H24ClN5O5.C14H20N6O4/c1-3-17-19(36-22(33)15-10-6-4-7-11-15)26(2,37-23(34)16-12-8-5-9-13-16)24(35-17)32-14-29-18-20(27)30-25(28)31-21(18)32;1-14(23)9(22)7(4-21)24-12(14)20-5-16-8-10(17-6-2-3-6)18-13(15)19-11(8)20/h4-14,17,19,24H,3H2,1-2H3,(H2,28,30,31);5-7,9,12,21-23H,2-4H2,1H3,(H3,15,17,18,19)/t17-,19?,24-,26+;7-,9?,12-,14+/m11/s1.
What are the key properties of [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 858.31 g/mol, XLogP of 3.19, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 123602348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).