[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate

C25H28ClN5O7 — CID 89335815

IUPAC[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
SMILESCC1(C)OCC2O[C@@H](n3cnc4c(Cl)nc(N)nc43)C(OC(=O)c3ccccc3)C3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C25H28ClN5O7/c1-24(2)33-10-13-15(36-24)16-17(38-25(3,4)37-16)18(35-22(32)12-8-6-5-7-9-12)21(34-13)31-11-28-14-19(26)29-23(27)30-20(14)31/h5-9,11,13,15-18,21H,10H2,1-4H3,(H2,27,29,30)/t13?,15-,16+,17?,18?,21-/m1/s1
InChIKeyUSCWUWXEOHSTDP-DKYAJAIZSA-N
MW545.98 g/mol
LogP2.86
Rot. Bonds3

About [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate

[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate (PubChem CID 89335815) has the molecular formula C25H28ClN5O7 and a molecular weight of 545.98 g/mol. Its IUPAC name is [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
PubChem CID89335815
Molecular FormulaC25H28ClN5O7
Molecular Weight545.98 g/mol
Exact Mass545.17
IUPAC Name[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
SMILESCC1(C)OCC2O[C@@H](n3cnc4c(Cl)nc(N)nc43)C(OC(=O)c3ccccc3)C3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C25H28ClN5O7/c1-24(2)33-10-13-15(36-24)16-17(38-25(3,4)37-16)18(35-22(32)12-8-6-5-7-9-12)21(34-13)31-11-28-14-19(26)29-23(27)30-20(14)31/h5-9,11,13,15-18,21H,10H2,1-4H3,(H2,27,29,30)/t13?,15-,16+,17?,18?,21-/m1/s1
InChIKeyUSCWUWXEOHSTDP-DKYAJAIZSA-N
XLogP2.86
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,6R)-8-(2,4-dioxopyrimidin-1-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 58940111
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 89338614
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The IUPAC name of [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate (CID 89335815) is [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate.
What is the SMILES notation for [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The canonical SMILES for [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate is CC1(C)OCC2O[C@@H](n3cnc4c(Cl)nc(N)nc43)C(OC(=O)c3ccccc3)C3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The InChIKey is USCWUWXEOHSTDP-DKYAJAIZSA-N. The full InChI is InChI=1S/C25H28ClN5O7/c1-24(2)33-10-13-15(36-24)16-17(38-25(3,4)37-16)18(35-22(32)12-8-6-5-7-9-12)21(34-13)31-11-28-14-19(26)29-23(27)30-20(14)31/h5-9,11,13,15-18,21H,10H2,1-4H3,(H2,27,29,30)/t13?,15-,16+,17?,18?,21-/m1/s1.
What are the key properties of [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate has a molecular weight of 545.98 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate is sourced from PubChem (CID 89335815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).