[(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C31H36ClN5O9 — CID 156861161

IUPAC[(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)O[C@H]1C[C@H](n2cnc3c(NCc4oc(=O)oc4C)nc(Cl)nc32)O[C@]1(C)CO
InChIInChI=1S/C31H36ClN5O9/c1-15-8-16(2)24(19(9-15)43-18(4)39)30(5,6)11-23(40)45-21-10-22(46-31(21,7)13-38)37-14-34-25-26(35-28(32)36-27(25)37)33-12-20-17(3)42-29(41)44-20/h8-9,14,21-22,38H,10-13H2,1-7H3,(H,33,35,36)/t21-,22+,31+/m0/s1
InChIKeySNQLPXZZJQVLDH-BTOMHAHJSA-N
MW658.11 g/mol
LogP4.44
Rot. Bonds10

About [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 156861161) has the molecular formula C31H36ClN5O9 and a molecular weight of 658.11 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID156861161
Molecular FormulaC31H36ClN5O9
Molecular Weight658.11 g/mol
Exact Mass657.22
IUPAC Name[(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)O[C@H]1C[C@H](n2cnc3c(NCc4oc(=O)oc4C)nc(Cl)nc32)O[C@]1(C)CO
InChIInChI=1S/C31H36ClN5O9/c1-15-8-16(2)24(19(9-15)43-18(4)39)30(5,6)11-23(40)45-21-10-22(46-31(21,7)13-38)37-14-34-25-26(35-28(32)36-27(25)37)33-12-20-17(3)42-29(41)44-20/h8-9,14,21-22,38H,10-13H2,1-7H3,(H,33,35,36)/t21-,22+,31+/m0/s1
InChIKeySNQLPXZZJQVLDH-BTOMHAHJSA-N
XLogP4.44
TPSA181.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 156861161) is [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)O[C@H]1C[C@H](n2cnc3c(NCc4oc(=O)oc4C)nc(Cl)nc32)O[C@]1(C)CO.
What is the InChIKey of [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is SNQLPXZZJQVLDH-BTOMHAHJSA-N. The full InChI is InChI=1S/C31H36ClN5O9/c1-15-8-16(2)24(19(9-15)43-18(4)39)30(5,6)11-23(40)45-21-10-22(46-31(21,7)13-38)37-14-34-25-26(35-28(32)36-27(25)37)33-12-20-17(3)42-29(41)44-20/h8-9,14,21-22,38H,10-13H2,1-7H3,(H,33,35,36)/t21-,22+,31+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 658.11 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 156861161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).