(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate

C46H48Cl3N9O8 — CID 157114740

IUPAC(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.C[C@]1(COCc2ccccc2)C(O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C27H26Cl2N4O4.C19H22ClN5O4/c1-3-19-21(37-24(34)18-12-8-5-9-13-18)27(2,15-35-14-17-10-6-4-7-11-17)25(36-19)33-16-30-20-22(28)31-26(29)32-23(20)33;1-19(9-28-8-11-5-3-2-4-6-11)14(27)12(7-26)29-17(19)25-10-22-13-15(21)23-18(20)24-16(13)25/h4-13,16,19,21,25H,3,14-15H2,1-2H3;2-6,10,12,14,17,26-27H,7-9H2,1H3,(H2,21,23,24)/t19-,21?,25-,27+;12-,14?,17-,19+/m11/s1
InChIKeyAHGKOKMMEKHQQA-PQIULOFDSA-N
MW961.30 g/mol
LogP7.42
Rot. Bonds14

About (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate

(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate (PubChem CID 157114740) has the molecular formula C46H48Cl3N9O8 and a molecular weight of 961.30 g/mol. Its IUPAC name is (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
PubChem CID157114740
Molecular FormulaC46H48Cl3N9O8
Molecular Weight961.30 g/mol
Exact Mass959.27
IUPAC Name(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.C[C@]1(COCc2ccccc2)C(O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C27H26Cl2N4O4.C19H22ClN5O4/c1-3-19-21(37-24(34)18-12-8-5-9-13-18)27(2,15-35-14-17-10-6-4-7-11-17)25(36-19)33-16-30-20-22(28)31-26(29)32-23(20)33;1-19(9-28-8-11-5-3-2-4-6-11)14(27)12(7-26)29-17(19)25-10-22-13-15(21)23-18(20)24-16(13)25/h4-13,16,19,21,25H,3,14-15H2,1-2H3;2-6,10,12,14,17,26-27H,7-9H2,1H3,(H2,21,23,24)/t19-,21?,25-,27+;12-,14?,17-,19+/m11/s1
InChIKeyAHGKOKMMEKHQQA-PQIULOFDSA-N
XLogP7.42
TPSA216.90 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.30
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate 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
[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166630302
[(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
[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-4-hydroxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 401669

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate (CID 157114740) is (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.C[C@]1(COCc2ccccc2)C(O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
The InChIKey is AHGKOKMMEKHQQA-PQIULOFDSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4.C19H22ClN5O4/c1-3-19-21(37-24(34)18-12-8-5-9-13-18)27(2,15-35-14-17-10-6-4-7-11-17)25(36-19)33-16-30-20-22(28)31-26(29)32-23(20)33;1-19(9-28-8-11-5-3-2-4-6-11)14(27)12(7-26)29-17(19)25-10-22-13-15(21)23-18(20)24-16(13)25/h4-13,16,19,21,25H,3,14-15H2,1-2H3;2-6,10,12,14,17,26-27H,7-9H2,1H3,(H2,21,23,24)/t19-,21?,25-,27+;12-,14?,17-,19+/m11/s1.
What are the key properties of (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate has a molecular weight of 961.30 g/mol, XLogP of 7.42, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 157114740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).