[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate

C27H24ClN5O7 — CID 118465846

IUPAC[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C27H24ClN5O7/c1-15(34)39-21-18(12-37-25(35)16-8-4-2-5-9-16)19(13-38-26(36)17-10-6-3-7-11-17)40-24(21)33-14-30-20-22(28)31-27(29)32-23(20)33/h2-11,14,18-19,21,24H,12-13H2,1H3,(H2,29,31,32)/t18-,19-,21-,24-/m1/s1
InChIKeyVTRJZDMMZUNJNN-ISQLDUATSA-N
MW565.97 g/mol
LogP3.22
Rot. Bonds8

About [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate

[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate (PubChem CID 118465846) has the molecular formula C27H24ClN5O7 and a molecular weight of 565.97 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
PubChem CID118465846
Molecular FormulaC27H24ClN5O7
Molecular Weight565.97 g/mol
Exact Mass565.14
IUPAC Name[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C27H24ClN5O7/c1-15(34)39-21-18(12-37-25(35)16-8-4-2-5-9-16)19(13-38-26(36)17-10-6-3-7-11-17)40-24(21)33-14-30-20-22(28)31-27(29)32-23(20)33/h2-11,14,18-19,21,24H,12-13H2,1H3,(H2,29,31,32)/t18-,19-,21-,24-/m1/s1
InChIKeyVTRJZDMMZUNJNN-ISQLDUATSA-N
XLogP3.22
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate (CID 118465846) is [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate is CC(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
The InChIKey is VTRJZDMMZUNJNN-ISQLDUATSA-N. The full InChI is InChI=1S/C27H24ClN5O7/c1-15(34)39-21-18(12-37-25(35)16-8-4-2-5-9-16)19(13-38-26(36)17-10-6-3-7-11-17)40-24(21)33-14-30-20-22(28)31-27(29)32-23(20)33/h2-11,14,18-19,21,24H,12-13H2,1H3,(H2,29,31,32)/t18-,19-,21-,24-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate has a molecular weight of 565.97 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate is sourced from PubChem (CID 118465846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).