[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate

C32H26ClN5O8 — CID 57398067

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(NO)nc21
InChIInChI=1S/C32H26ClN5O8/c1-32(46-29(41)21-15-9-4-10-16-21)24(45-28(40)20-13-7-3-8-14-20)22(17-43-27(39)19-11-5-2-6-12-19)44-30(32)38-18-34-23-25(33)35-31(37-42)36-26(23)38/h2-16,18,22,24,30,42H,17H2,1H3,(H,35,36,37)/t22-,24-,30-,32-/m1/s1
InChIKeyXCKVMFODMHHTHR-ZLZVUVTQSA-N
MW644.04 g/mol
LogP4.88
Rot. Bonds9

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 57398067) has the molecular formula C32H26ClN5O8 and a molecular weight of 644.04 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
PubChem CID57398067
Molecular FormulaC32H26ClN5O8
Molecular Weight644.04 g/mol
Exact Mass643.15
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(NO)nc21
InChIInChI=1S/C32H26ClN5O8/c1-32(46-29(41)21-15-9-4-10-16-21)24(45-28(40)20-13-7-3-8-14-20)22(17-43-27(39)19-11-5-2-6-12-19)44-30(32)38-18-34-23-25(33)35-31(37-42)36-26(23)38/h2-16,18,22,24,30,42H,17H2,1H3,(H,35,36,37)/t22-,24-,30-,32-/m1/s1
InChIKeyXCKVMFODMHHTHR-ZLZVUVTQSA-N
XLogP4.88
TPSA163.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.04
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate (CID 57398067) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(NO)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is XCKVMFODMHHTHR-ZLZVUVTQSA-N. The full InChI is InChI=1S/C32H26ClN5O8/c1-32(46-29(41)21-15-9-4-10-16-21)24(45-28(40)20-13-7-3-8-14-20)22(17-43-27(39)19-11-5-2-6-12-19)44-30(32)38-18-34-23-25(33)35-31(37-42)36-26(23)38/h2-16,18,22,24,30,42H,17H2,1H3,(H,35,36,37)/t22-,24-,30-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 644.04 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 57398067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).