[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate

C32H25ClN4O7 — CID 87854131

IUPAC[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1O[C@@H](c2nc3ncnc(Cl)c3[nH]2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H25ClN4O7/c1-18-10-8-9-15-21(18)32(40)41-16-22-24(43-30(38)19-11-4-2-5-12-19)25(44-31(39)20-13-6-3-7-14-20)26(42-22)29-36-23-27(33)34-17-35-28(23)37-29/h2-15,17,22,24-26H,16H2,1H3,(H,34,35,36,37)/t22-,24-,25-,26-/m1/s1
InChIKeyAKSCDIQYXDMDIV-VNSJUHMKSA-N
MW613.03 g/mol
LogP5.06
Rot. Bonds8

About [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate (PubChem CID 87854131) has the molecular formula C32H25ClN4O7 and a molecular weight of 613.03 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate
PubChem CID87854131
Molecular FormulaC32H25ClN4O7
Molecular Weight613.03 g/mol
Exact Mass612.14
IUPAC Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1O[C@@H](c2nc3ncnc(Cl)c3[nH]2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H25ClN4O7/c1-18-10-8-9-15-21(18)32(40)41-16-22-24(43-30(38)19-11-4-2-5-12-19)25(44-31(39)20-13-6-3-7-14-20)26(42-22)29-36-23-27(33)34-17-35-28(23)37-29/h2-15,17,22,24-26H,16H2,1H3,(H,34,35,36,37)/t22-,24-,25-,26-/m1/s1
InChIKeyAKSCDIQYXDMDIV-VNSJUHMKSA-N
XLogP5.06
TPSA142.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 87182815
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CID 102222402
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
CID 22865608
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
CID 134909822
[(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 126657768
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate (CID 87854131) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OC[C@H]1O[C@@H](c2nc3ncnc(Cl)c3[nH]2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The InChIKey is AKSCDIQYXDMDIV-VNSJUHMKSA-N. The full InChI is InChI=1S/C32H25ClN4O7/c1-18-10-8-9-15-21(18)32(40)41-16-22-24(43-30(38)19-11-4-2-5-12-19)25(44-31(39)20-13-6-3-7-14-20)26(42-22)29-36-23-27(33)34-17-35-28(23)37-29/h2-15,17,22,24-26H,16H2,1H3,(H,34,35,36,37)/t22-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate?
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate has a molecular weight of 613.03 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 87854131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).